Daily Papers

Fine-tuning pre-trained language models for downstream tasks has achieved impressive results in NLP. However, fine-tuning all parameters becomes impractical due to the rapidly increasing size of model parameters. To address this, Parameter Efficient Fine-Tuning (PEFT) methods update only a subset of parameters. Most PEFT methods, such as LoRA, use incremental updates, which involve adding learned weight matrix increments to the original parameters. Although effective, these methods face limitations in capturing complex parameter dynamics and do not maintain a strong correlation between the original and updated parameters. To overcome these challenges, we propose the direct Updated Transformation (UT) paradigm, which constructs a transformation directly from the original to the updated parameters. This approach ensures that the correlation between the original and updated parameters is preserved, leveraging the semantic features learned during pre-training. Building on this paradigm, we present the Hadamard Updated Transformation (HUT) method. HUT efficiently updates the original weight matrix using the Hadamard transformation with two low-rank matrices, offering a more expressive and flexible update mechanism. This allows HUT to capture richer parameter features through functional transformations, reducing computational complexity while maintaining or improving model quality. Theoretical analysis and extensive experiments on RoBERTa and GPT-2 validate the effectiveness of HUT. Results show that HUT performs on par with or better than other PEFT methods in terms of model quality, while significantly reducing computational complexity.

Protecting Personal Identifiable Information (PII) in text data is crucial for privacy, but current PII generalization methods face challenges such as uneven data distributions and limited context awareness. To address these issues, we propose two approaches: a feature-based method using machine learning to improve performance on structured inputs, and a novel context-aware framework that considers the broader context and semantic relationships between the original text and generalized candidates. The context-aware approach employs Multilingual-BERT for text representation, functional transformations, and mean squared error scoring to evaluate candidates. Experiments on the WikiReplace dataset demonstrate the effectiveness of both methods, with the context-aware approach outperforming the feature-based one across different scales. This work contributes to advancing PII generalization techniques by highlighting the importance of feature selection, ensemble learning, and incorporating contextual information for better privacy protection in text anonymization.

A fundamental question in cognitive neuroscience is what shapes visual perception: the external world's structure or the brain's internal architecture. Although some perceptual variability can be traced to individual differences, brain responses to naturalistic stimuli evoke similar activity patterns across individuals, suggesting a convergent representational principle. Here, we test if this stimulus-driven convergence follows a common trajectory across people and deep neural networks (DNNs) during its transformation from sensory to high-level internal representations. We introduce a unified framework that traces representational flow by combining inter-subject similarity with alignment to model hierarchies. Applying this framework to three independent fMRI datasets of visual scene perception, we reveal a cortex-wide network, conserved across individuals, organized into two pathways: a medial-ventral stream for scene structure and a lateral-dorsal stream tuned for social and biological content. This functional organization is captured by the hierarchies of vision DNNs but not language models, reinforcing the specificity of the visual-to-semantic transformation. These findings show a convergent computational solution for visual encoding in both human and artificial vision, driven by the structure of the external world.

Code-LLMs, LLMs pre-trained on large code corpora, have shown great progress in learning rich representations of the structure and syntax of code, successfully using it to generate or classify code fragments. At the same time, understanding if they are able to do so because they capture code semantics, and how well, is still an open question. In this paper, we tackle this problem by introducing SeqCoBench, a benchmark for systematically assessing how Code-LLMs can capture code functional equivalence. SeqCoBench contains over 20 code transformations that either preserve or alter the semantics of Python programs. We conduct extensive evaluations in different settings, including zero-shot and parameter-efficient finetuning methods on state-of-the-art (Code)-LLMs to see if they can discern semantically equivalent or different pairs of programs in SeqCoBench. We find that the performance gap between these LLMs and classical match-based retrieval scores is minimal, with both approaches showing a concerning lack of depth in understanding code semantics.

Ribosomally synthesized and post-translationally modified peptide (RiPP) biosynthetic enzymes often exhibit promiscuous substrate preferences that cannot be reduced to simple rules. Large language models are promising tools for predicting such peptide fitness landscapes. However, state-of-the-art protein language models are trained on relatively few peptide sequences. A previous study comprehensively profiled the peptide substrate preferences of LazBF (a two-component serine dehydratase) and LazDEF (a three-component azole synthetase) from the lactazole biosynthetic pathway. We demonstrated that masked language modeling of LazBF substrate preferences produced language model embeddings that improved downstream classification models of both LazBF and LazDEF substrates. Similarly, masked language modeling of LazDEF substrate preferences produced embeddings that improved the performance of classification models of both LazBF and LazDEF substrates. Our results suggest that the models learned functional forms that are transferable between distinct enzymatic transformations that act within the same biosynthetic pathway. Our transfer learning method improved performance and data efficiency in data-scarce scenarios. We then fine-tuned models on each data set and showed that the fine-tuned models provided interpretable insight that we anticipate will facilitate the design of substrate libraries that are compatible with desired RiPP biosynthetic pathways.

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the potential to accelerate the discovery of (electro)catalysts. While prior Open Catalyst datasets (OC20 and OC22) have advanced the field by providing large-scale density functional theory (DFT) data of adsorbates on surfaces at solid-gas interfaces, they do not capture the critical role of solvent and electrolyte effects at solid-liquid interfaces. To bridge this gap, we introduce the Open Catalyst 2025 (OC25) dataset, consisting of 7,801,261 calculations across 1,511,270 unique explicit solvent environments. OC25 constitutes the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling. State-of-the-art models trained on the OC25 dataset exhibit energy, force, and solvation energy errors as low as 0.1 eV, 0.015 eV/A, and 0.04 eV, respectively; significantly lower than than the recently released Universal Models for Atoms (UMA-OC20). Additionally, we discuss the impact of the quality of DFT-calculated forces on model training and performance. The dataset and accompanying baseline models are made openly available for the community. We anticipate the dataset to facilitate large length-scale and long-timescale simulations of catalytic transformations at solid-liquid interfaces, advancing molecular-level insights into functional interfaces and enabling the discovery of next-generation energy storage and conversion technologies.

Deep functional maps have recently emerged as a powerful tool for solving non-rigid shape correspondence tasks. Methods that use this approach combine the power and flexibility of the functional map framework, with data-driven learning for improved accuracy and generality. However, most existing methods in this area restrict the learning aspect only to the feature functions and still rely on axiomatic modeling for formulating the training loss or for functional map regularization inside the networks. This limits both the accuracy and the applicability of the resulting approaches only to scenarios where assumptions of the axiomatic models hold. In this work, we show, for the first time, that both in-network regularization and functional map training can be replaced with data-driven methods. For this, we first train a generative model of functional maps in the spectral domain using score-based generative modeling, built from a large collection of high-quality maps. We then exploit the resulting model to promote the structural properties of ground truth functional maps on new shape collections. Remarkably, we demonstrate that the learned models are category-agnostic, and can fully replace commonly used strategies such as enforcing Laplacian commutativity or orthogonality of functional maps. Our key technical contribution is a novel distillation strategy from diffusion models in the spectral domain. Experiments demonstrate that our learned regularization leads to better results than axiomatic approaches for zero-shot non-rigid shape matching. Our code is available at: https://github.com/daidedou/diffumatch/

We propose a new class of generative diffusion models, called functional diffusion. In contrast to previous work, functional diffusion works on samples that are represented by functions with a continuous domain. Functional diffusion can be seen as an extension of classical diffusion models to an infinite-dimensional domain. Functional diffusion is very versatile as images, videos, audio, 3D shapes, deformations, \etc, can be handled by the same framework with minimal changes. In addition, functional diffusion is especially suited for irregular data or data defined in non-standard domains. In our work, we derive the necessary foundations for functional diffusion and propose a first implementation based on the transformer architecture. We show generative results on complicated signed distance functions and deformation functions defined on 3D surfaces.

We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at https://github.com/sail-sg/autofd .

We introduce ReMatching, a novel shape correspondence solution based on the functional maps framework. Our method, by exploiting a new and appropriate re-meshing paradigm, can target shape-matching tasks even on meshes counting millions of vertices, where the original functional maps does not apply or requires a massive computational cost. The core of our procedure is a time-efficient remeshing algorithm which constructs a low-resolution geometry while acting conservatively on the original topology and metric. These properties allow translating the functional maps optimization problem on the resulting low-resolution representation, thus enabling efficient computation of correspondences with functional map approaches. Finally, we propose an efficient technique for extending the estimated correspondence to the original meshes. We show that our method is more efficient and effective through quantitative and qualitative comparisons, outperforming state-of-the-art pipelines in quality and computational cost.

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate dimension reduction, typically achieved via basis expansions. Currently, these bases are chosen a priori without the information for the task at hand and thus may not be effective for the designated task. We instead propose to adaptively learn these bases in an end-to-end fashion. We introduce neural networks that employ a new Basis Layer whose hidden units are each basis functions themselves implemented as a micro neural network. Our architecture learns to apply parsimonious dimension reduction to functional inputs that focuses only on information relevant to the target rather than irrelevant variation in the input function. Across numerous classification/regression tasks with functional data, our method empirically outperforms other types of neural networks, and we prove that our approach is statistically consistent with low generalization error. Code is available at: https://github.com/jwyyy/AdaFNN.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.

Despite recent progress made by large language models in code generation, they still struggle with programs that meet complex requirements. Recent work utilizes plan-and-solve decomposition to decrease the complexity and leverage self-tests to refine the generated program. Yet, planning deep-inside requirements in advance can be challenging, and the tests need to be accurate to accomplish self-improvement. To this end, we propose FunCoder, a code generation framework incorporating the divide-and-conquer strategy with functional consensus. Specifically, FunCoder recursively branches off sub-functions as smaller goals during code generation, represented by a tree hierarchy. These sub-functions are then composited to attain more complex objectives. Additionally, we designate functions via a consensus formed by identifying similarities in program behavior, mitigating error propagation. FunCoder outperforms state-of-the-art methods by +9.8% on average in HumanEval, MBPP, xCodeEval and MATH with GPT-3.5 and GPT-4. Moreover, our method demonstrates superiority on smaller models: With FunCoder, StableCode-3b surpasses GPT-3.5 by +18.6% and achieves 97.7% of GPT-4's performance on HumanEval. Further analysis reveals that our proposed dynamic function decomposition is capable of handling complex requirements, and the functional consensus prevails over self-testing in correctness evaluation.

Functional grasping is essential for humans to perform specific tasks, such as grasping scissors by the finger holes to cut materials or by the blade to safely hand them over. Enabling dexterous robot hands with functional grasping capabilities is crucial for their deployment to accomplish diverse real-world tasks. Recent research in dexterous grasping, however, often focuses on power grasps while overlooking task- and object-specific functional grasping poses. In this paper, we introduce FunGrasp, a system that enables functional dexterous grasping across various robot hands and performs one-shot transfer to unseen objects. Given a single RGBD image of functional human grasping, our system estimates the hand pose and transfers it to different robotic hands via a human-to-robot (H2R) grasp retargeting module. Guided by the retargeted grasping poses, a policy is trained through reinforcement learning in simulation for dynamic grasping control. To achieve robust sim-to-real transfer, we employ several techniques including privileged learning, system identification, domain randomization, and gravity compensation. In our experiments, we demonstrate that our system enables diverse functional grasping of unseen objects using single RGBD images, and can be successfully deployed across various dexterous robot hands. The significance of the components is validated through comprehensive ablation studies. Project page: https://hly-123.github.io/FunGrasp/ .

In this paper, we propose a real-world benchmark for studying robotic learning in the context of functional manipulation: a robot needs to accomplish complex long-horizon behaviors by composing individual manipulation skills in functionally relevant ways. The core design principles of our Functional Manipulation Benchmark (FMB) emphasize a harmonious balance between complexity and accessibility. Tasks are deliberately scoped to be narrow, ensuring that models and datasets of manageable scale can be utilized effectively to track progress. Simultaneously, they are diverse enough to pose a significant generalization challenge. Furthermore, the benchmark is designed to be easily replicable, encompassing all essential hardware and software components. To achieve this goal, FMB consists of a variety of 3D-printed objects designed for easy and accurate replication by other researchers. The objects are procedurally generated, providing a principled framework to study generalization in a controlled fashion. We focus on fundamental manipulation skills, including grasping, repositioning, and a range of assembly behaviors. The FMB can be used to evaluate methods for acquiring individual skills, as well as methods for combining and ordering such skills to solve complex, multi-stage manipulation tasks. We also offer an imitation learning framework that includes a suite of policies trained to solve the proposed tasks. This enables researchers to utilize our tasks as a versatile toolkit for examining various parts of the pipeline. For example, researchers could propose a better design for a grasping controller and evaluate it in combination with our baseline reorientation and assembly policies as part of a pipeline for solving multi-stage tasks. Our dataset, object CAD files, code, and evaluation videos can be found on our project website: https://functional-manipulation-benchmark.github.io

Function calling (FC) empowers large language models (LLMs) and autonomous agents to interface with external tools, a critical capability for solving complex, real-world problems. As this ability becomes increasingly central to advanced AI systems, the need for high-quality, multi-turn training data to develop and refine it cannot be overstated. Existing data synthesis methods, such as random environment sampling or multi-agent role-playing, are not powerful enough to generate high-quality data in real-world environments. Practical challenges come in three folds: targeted model training, isolation of tool architecture, and multi-turn logical dependency. To address these structural deficiencies, we present FunReason-MT, a novel data synthesis framework for real-world multi-turn tool use. FunReason-MT resolves the complexity barrier in multi-turn FC data by employing 1) Environment-API Graph Interactions to gather varied high-quality trajectories, 2) Advanced Tool-Query Synthesis to simplify hard query construction, and 3) Guided Iterative Chain for sophisticated CoT generation. Evaluations on Berkeley Function-Calling Leaderboard (BFCLv3) demonstrate the power of our framework: a 4B model built upon FunReason-MT generated data achieves state-of-the-art performance among comparable-sized models, outperforming most close-source models. Further performance improvements on BFCLv4 confirm that FunReason-MT provides a reliable and robust source for agentic learning.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

Large language models (LLMs) have recently shown tremendous promise in serving as the backbone to agentic systems, as demonstrated by their performance in multi-faceted, challenging benchmarks like SWE-Bench and Agent-Bench. However, to realize the true potential of LLMs as autonomous agents, they must learn to identify, call, and interact with external tools and application program interfaces (APIs) to complete complex tasks. These tasks together are termed function calling. Endowing LLMs with function calling abilities leads to a myriad of advantages, such as access to current and domain-specific information in databases and knowledge sources, and the ability to outsource tasks that can be reliably performed by tools, e.g., a Python interpreter or calculator. While there has been significant progress in function calling with LLMs, there is still a dearth of open models that perform on par with proprietary LLMs like GPT, Claude, and Gemini. Therefore, in this work, we introduce the GRANITE-20B-FUNCTIONCALLING model under an Apache 2.0 license. The model is trained using a multi-task training approach on seven fundamental tasks encompassed in function calling, those being Nested Function Calling, Function Chaining, Parallel Functions, Function Name Detection, Parameter-Value Pair Detection, Next-Best Function, and Response Generation. We present a comprehensive evaluation on multiple out-of-domain datasets comparing GRANITE-20B-FUNCTIONCALLING to more than 15 other best proprietary and open models. GRANITE-20B-FUNCTIONCALLING provides the best performance among all open models on the Berkeley Function Calling Leaderboard and fourth overall. As a result of the diverse tasks and datasets used for training our model, we show that GRANITE-20B-FUNCTIONCALLING has better generalizability on multiple tasks in seven different evaluation datasets.

Large Language Models (LLMs) have exhibited significant potential in performing diverse tasks, including the ability to call functions or use external tools to enhance their performance. While current research on function calling by LLMs primarily focuses on single-turn interactions, this paper addresses the overlooked necessity for LLMs to engage in multi-turn function calling--critical for handling compositional, real-world queries that require planning with functions but not only use functions. To facilitate this, we introduce an approach, BUTTON, which generates synthetic compositional instruction tuning data via bottom-up instruction construction and top-down trajectory generation. In the bottom-up phase, we generate simple atomic tasks based on real-world scenarios and build compositional tasks using heuristic strategies based on atomic tasks. Corresponding functions are then developed for these compositional tasks. The top-down phase features a multi-agent environment where interactions among simulated humans, assistants, and tools are utilized to gather multi-turn function calling trajectories. This approach ensures task compositionality and allows for effective function and trajectory generation by examining atomic tasks within compositional tasks. We produce a dataset BUTTONInstruct comprising 8k data points and demonstrate its effectiveness through extensive experiments across various LLMs.

Can we pre-train a generalist agent from a large amount of unlabeled offline trajectories such that it can be immediately adapted to any new downstream tasks in a zero-shot manner? In this work, we present a functional reward encoding (FRE) as a general, scalable solution to this zero-shot RL problem. Our main idea is to learn functional representations of any arbitrary tasks by encoding their state-reward samples using a transformer-based variational auto-encoder. This functional encoding not only enables the pre-training of an agent from a wide diversity of general unsupervised reward functions, but also provides a way to solve any new downstream tasks in a zero-shot manner, given a small number of reward-annotated samples. We empirically show that FRE agents trained on diverse random unsupervised reward functions can generalize to solve novel tasks in a range of simulated robotic benchmarks, often outperforming previous zero-shot RL and offline RL methods. Code for this project is provided at: https://github.com/kvfrans/fre

The success of deep learning is due in large part to our ability to solve certain massive non-convex optimization problems with relative ease. Though non-convex optimization is NP-hard, simple algorithms -- often variants of stochastic gradient descent -- exhibit surprising effectiveness in fitting large neural networks in practice. We argue that neural network loss landscapes often contain (nearly) a single basin after accounting for all possible permutation symmetries of hidden units a la Entezari et al. 2021. We introduce three algorithms to permute the units of one model to bring them into alignment with a reference model in order to merge the two models in weight space. This transformation produces a functionally equivalent set of weights that lie in an approximately convex basin near the reference model. Experimentally, we demonstrate the single basin phenomenon across a variety of model architectures and datasets, including the first (to our knowledge) demonstration of zero-barrier linear mode connectivity between independently trained ResNet models on CIFAR-10. Additionally, we identify intriguing phenomena relating model width and training time to mode connectivity. Finally, we discuss shortcomings of the linear mode connectivity hypothesis, including a counterexample to the single basin theory.

A wide range of scientific problems, such as those described by continuous-time dynamical systems and partial differential equations (PDEs), are naturally formulated on function spaces. While function spaces are typically infinite-dimensional, deep learning has predominantly advanced through applications in computer vision and natural language processing that focus on mappings between finite-dimensional spaces. Such fundamental disparities in the nature of the data have limited neural networks from achieving a comparable level of success in scientific applications as seen in other fields. Neural operators are a principled way to generalize neural networks to mappings between function spaces, offering a pathway to replicate deep learning's transformative impact on scientific problems. For instance, neural operators can learn solution operators for entire classes of PDEs, e.g., physical systems with different boundary conditions, coefficient functions, and geometries. A key factor in deep learning's success has been the careful engineering of neural architectures through extensive empirical testing. Translating these neural architectures into neural operators allows operator learning to enjoy these same empirical optimizations. However, prior neural operator architectures have often been introduced as standalone models, not directly derived as extensions of existing neural network architectures. In this paper, we identify and distill the key principles for constructing practical implementations of mappings between infinite-dimensional function spaces. Using these principles, we propose a recipe for converting several popular neural architectures into neural operators with minimal modifications. This paper aims to guide practitioners through this process and details the steps to make neural operators work in practice. Our code can be found at https://github.com/neuraloperator/NNs-to-NOs

Tools for rewriting, refactoring and optimizing code should be fast and correct. Large language models (LLMs), by their nature, possess neither of these qualities. Yet, there remains tremendous opportunity in using LLMs to improve code. We explore the use of LLMs not to transform code, but to code transforms. We propose a chain-of-thought approach to synthesizing code transformations from a small number of input/output code examples that incorporates execution and feedback. Unlike the direct rewrite approach, LLM-generated transformations are easy to inspect, debug, and validate. The logic of the rewrite is explicitly coded and easy to adapt. The compute required to run code transformations is minute compared to that of LLM rewriting. We test our approach on 16 Python code transformations and find that LLM- generated transforms are perfectly precise for 7 of them and less imprecise than direct LLM rewriting on the others. We hope to encourage further research to improving the precision of LLM code rewriting.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

Deep neural network (DNN) deployment has been confined to larger hardware devices due to their expensive computational requirements. This challenge has recently reached another scale with the emergence of large language models (LLMs). In order to reduce both their memory footprint and latency, a promising technique is quantization. It consists in converting floating point representations to low bit-width fixed point representations, usually by assuming a uniform mapping onto a regular grid. This process, referred to in the literature as uniform quantization, may however be ill-suited as most DNN weights and activations follow a bell-shaped distribution. This is even worse on LLMs whose weight distributions are known to exhibit large, high impact, outlier values. In this work, we propose an improvement over the most commonly adopted way to tackle this limitation in deep learning models quantization, namely, non-uniform quantization. NUPES leverages automorphisms to preserve the scalar multiplications. Such transformations are derived from power functions. However, the optimization of the exponent parameter and weight values remains a challenging and novel problem which could not be solved with previous post training optimization techniques which only learn to round up or down weight values in order to preserve the predictive function. We circumvent this limitation with a new paradigm: learning new quantized weights over the entire quantized space. Similarly, we enable the optimization of the power exponent, i.e. the optimization of the quantization operator itself during training by alleviating all the numerical instabilities. The resulting predictive function is compatible with integer-only low-bit inference. We show the ability of the method to achieve state-of-the-art compression rates in both, data-free and data-driven configurations.

Functional data play a pivotal role across science and engineering, yet their infinite-dimensional nature makes representation learning challenging. Conventional statistical models depend on pre-chosen basis expansions or kernels, limiting the flexibility of data-driven discovery, while many deep-learning pipelines treat functions as fixed-grid vectors, ignoring inherent continuity. In this paper, we introduce Functional Attention with a Mixture-of-Experts (FAME), an end-to-end, fully data-driven framework for function-on-function regression. FAME forms continuous attention by coupling a bidirectional neural controlled differential equation with MoE-driven vector fields to capture intra-functional continuity, and further fuses change to inter-functional dependencies via multi-head cross attention. Extensive experiments on synthetic and real-world functional-regression benchmarks show that FAME achieves state-of-the-art accuracy, strong robustness to arbitrarily sampled discrete observations of functions.

We introduce a new function-preserving transformation for efficient neural architecture search. This network transformation allows reusing previously trained networks and existing successful architectures that improves sample efficiency. We aim to address the limitation of current network transformation operations that can only perform layer-level architecture modifications, such as adding (pruning) filters or inserting (removing) a layer, which fails to change the topology of connection paths. Our proposed path-level transformation operations enable the meta-controller to modify the path topology of the given network while keeping the merits of reusing weights, and thus allow efficiently designing effective structures with complex path topologies like Inception models. We further propose a bidirectional tree-structured reinforcement learning meta-controller to explore a simple yet highly expressive tree-structured architecture space that can be viewed as a generalization of multi-branch architectures. We experimented on the image classification datasets with limited computational resources (about 200 GPU-hours), where we observed improved parameter efficiency and better test results (97.70% test accuracy on CIFAR-10 with 14.3M parameters and 74.6% top-1 accuracy on ImageNet in the mobile setting), demonstrating the effectiveness and transferability of our designed architectures.

Model merging is an efficient post-training strategy for integrating knowledge from multiple finetuned checkpoints of a shared foundation model. Existing methods operate in the parameter space, combining task vectors to mitigate conflicts, but remain constrained by parameter inconsistencies. We propose Functional Dual Anchors (FDAs), a framework that instead models the input-representation space. FDAs are synthetic inputs whose induced gradients align with task vectors, capturing task-specific functional shifts relative to the pretrained model. This perspective bridges joint multi-task training and post-hoc merging, offering both robustness and flexibility. We further introduce a principled initialization scheme and show that FDAs are complementary to parameter-space model merging. Comprehensive experiments demonstrate the effectiveness of FDAs in model merging.

The integration of large language models (LLMs) with function calling has emerged as a crucial capability for enhancing their practical utility in real-world applications. However, effectively combining reasoning processes with accurate function execution remains a significant challenge. Traditional training approaches often struggle to balance the detailed reasoning steps with the precision of function calls, leading to suboptimal performance. To address these limitations, we introduce FunReason, a novel framework that enhances LLMs' function calling capabilities through an automated data refinement strategy and a Self-Refinement Multiscale Loss (SRML) approach. FunReason leverages LLMs' natural reasoning abilities to generate high-quality training examples, focusing on query parseability, reasoning coherence, and function call precision. The SRML approach dynamically balances the contribution of reasoning processes and function call accuracy during training, addressing the inherent trade-off between these two critical aspects. FunReason achieves performance comparable to GPT-4o while effectively mitigating catastrophic forgetting during fine-tuning. FunReason provides a comprehensive solution for enhancing LLMs' function calling capabilities by introducing a balanced training methodology and a data refinement pipeline. For code and dataset, please refer to our repository at GitHub https://github.com/BingguangHao/FunReason

We propose Hyper-Dimensional Function Encoding (HDFE). Given samples of a continuous object (e.g. a function), HDFE produces an explicit vector representation of the given object, invariant to the sample distribution and density. Sample distribution and density invariance enables HDFE to consistently encode continuous objects regardless of their sampling, and therefore allows neural networks to receive continuous objects as inputs for machine learning tasks, such as classification and regression. Besides, HDFE does not require any training and is proved to map the object into an organized embedding space, which facilitates the training of the downstream tasks. In addition, the encoding is decodable, which enables neural networks to regress continuous objects by regressing their encodings. Therefore, HDFE serves as an interface for processing continuous objects. We apply HDFE to function-to-function mapping, where vanilla HDFE achieves competitive performance as the state-of-the-art algorithm. We apply HDFE to point cloud surface normal estimation, where a simple replacement from PointNet to HDFE leads to immediate 12% and 15% error reductions in two benchmarks. In addition, by integrating HDFE into the PointNet-based SOTA network, we improve the SOTA baseline by 2.5% and 1.7% in the same benchmarks.

We introduce a new functional space U designed to contain all classical arithmetic functions (Mobius, von Mangoldt, Euler phi, divisor functions, Dirichlet characters, etc.). The norm of U combines a Hilbert-type component, based on square summability of Dirichlet coefficients for every s > 1, with a Banach component controlling logarithmic averages of partial sums. We prove that U is a complete Banach space which embeds continuously all standard Hilbert spaces of Dirichlet series and allows natural actions of Dirichlet convolution and shift operators. This framework provides a unified analytic setting for classical and modern problems in multiplicative number theory.

Neural networks are famously nonlinear. However, linearity is defined relative to a pair of vector spaces, f:XtoY. Is it possible to identify a pair of non-standard vector spaces for which a conventionally nonlinear function is, in fact, linear? This paper introduces a method that makes such vector spaces explicit by construction. We find that if we sandwich a linear operator A between two invertible neural networks, f(x)=g_y^{-1}(A g_x(x)), then the corresponding vector spaces X and Y are induced by newly defined addition and scaling actions derived from g_x and g_y. We term this kind of architecture a Linearizer. This framework makes the entire arsenal of linear algebra, including SVD, pseudo-inverse, orthogonal projection and more, applicable to nonlinear mappings. Furthermore, we show that the composition of two Linearizers that share a neural network is also a Linearizer. We leverage this property and demonstrate that training diffusion models using our architecture makes the hundreds of sampling steps collapse into a single step. We further utilize our framework to enforce idempotency (i.e. f(f(x))=f(x)) on networks leading to a globally projective generative model and to demonstrate modular style transfer.

Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition.

The recent boom of linear forecasting models questions the ongoing passion for architectural modifications of Transformer-based forecasters. These forecasters leverage Transformers to model the global dependencies over temporal tokens of time series, with each token formed by multiple variates of the same timestamp. However, Transformers are challenged in forecasting series with larger lookback windows due to performance degradation and computation explosion. Besides, the embedding for each temporal token fuses multiple variates that represent potential delayed events and distinct physical measurements, which may fail in learning variate-centric representations and result in meaningless attention maps. In this work, we reflect on the competent duties of Transformer components and repurpose the Transformer architecture without any modification to the basic components. We propose iTransformer that simply applies the attention and feed-forward network on the inverted dimensions. Specifically, the time points of individual series are embedded into variate tokens which are utilized by the attention mechanism to capture multivariate correlations; meanwhile, the feed-forward network is applied for each variate token to learn nonlinear representations. The iTransformer model achieves state-of-the-art on challenging real-world datasets, which further empowers the Transformer family with promoted performance, generalization ability across different variates, and better utilization of arbitrary lookback windows, making it a nice alternative as the fundamental backbone of time series forecasting. Code is available at this repository: https://github.com/thuml/iTransformer.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

Modern retrieval system often requires recomputing the representation of every piece of data in the gallery when updating to a better representation model. This process is known as backfilling and can be especially costly in the real world where the gallery often contains billions of samples. Recently, researchers have proposed the idea of Backward Compatible Training (BCT) where the new representation model can be trained with an auxiliary loss to make it backward compatible with the old representation. In this way, the new representation can be directly compared with the old representation, in principle avoiding the need for any backfilling. However, followup work shows that there is an inherent tradeoff where a backward compatible representation model cannot simultaneously maintain the performance of the new model itself. This paper reports our ``not-so-surprising'' finding that adding extra dimensions to the representation can help here. However, we also found that naively increasing the dimension of the representation did not work. To deal with this, we propose Backward-compatible Training with a novel Basis Transformation (BT^2). A basis transformation (BT) is basically a learnable set of parameters that applies an orthonormal transformation. Such a transformation possesses an important property whereby the original information contained in its input is retained in its output. We show in this paper how a BT can be utilized to add only the necessary amount of additional dimensions. We empirically verify the advantage of BT^2 over other state-of-the-art methods in a wide range of settings. We then further extend BT^2 to other challenging yet more practical settings, including significant change in model architecture (CNN to Transformers), modality change, and even a series of updates in the model architecture mimicking the evolution of deep learning models.

Few-Shot Learning (FSL) requires vision models to quickly adapt to brand-new classification tasks with a shift in task distribution. Understanding the difficulties posed by this task distribution shift is central to FSL. In this paper, we show that a simple channel-wise feature transformation may be the key to unraveling this secret from a channel perspective. When facing novel few-shot tasks in the test-time datasets, this transformation can greatly improve the generalization ability of learned image representations, while being agnostic to the choice of training algorithms and datasets. Through an in-depth analysis of this transformation, we find that the difficulty of representation transfer in FSL stems from the severe channel bias problem of image representations: channels may have different importance in different tasks, while convolutional neural networks are likely to be insensitive, or respond incorrectly to such a shift. This points out a core problem of the generalization ability of modern vision systems and needs further attention in the future. Our code is available at https://github.com/Frankluox/Channel_Importance_FSL.

Training state-of-the-art neural networks requires a high cost in terms of compute and time. Model scale is recognized to be a critical factor to achieve and improve the state-of-the-art. Increasing the scale of a neural network normally requires restarting from scratch by randomly initializing all the parameters of the model, as this implies a change of architecture's parameters that does not allow for a straightforward transfer of knowledge from smaller size models. In this work, we propose six composable transformations to incrementally increase the size of transformer-based neural networks while preserving functionality, allowing to expand the capacity of the model as needed. We provide proof of exact function preservation under minimal initialization constraints for each transformation. The proposed methods may enable efficient training pipelines for larger and more powerful models by progressively expanding the architecture throughout training.

Large language models (LLMs) have significantly advanced autonomous agents, particularly in zero-shot tool usage, also known as function calling. This research delves into enhancing the function-calling capabilities of LLMs by exploring different approaches, including prompt formats for integrating function descriptions, blending function-calling and instruction-following data, introducing a novel Decision Token for conditional prompts, leveraging chain-of-thought reasoning, and overcoming multilingual challenges with a translation pipeline. Our key findings and contributions are as follows: (1) Instruction-following data improves both function-calling accuracy and relevance detection. (2) The use of the newly proposed Decision Token, combined with synthetic non-function-call data, enhances relevance detection. (3) A tailored translation pipeline effectively overcomes multilingual limitations, demonstrating significant improvements in Traditional Chinese. These insights highlight the potential for improved function-calling capabilities and multilingual applications in LLMs.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

Automated Theorem Proving (ATP) faces challenges due to its complexity and computational demands. Recent work has explored using Large Language Models (LLMs) for ATP action selection, but these methods can be resource-intensive. This study introduces FEAS, an agent that enhances the COPRA in-context learning framework within Lean. FEAS refines prompt generation, response parsing, and incorporates domain-specific heuristics for functional equations. It introduces FunEq, a curated dataset of functional equation problems with varying difficulty. FEAS outperforms baselines on FunEq, particularly with the integration of domain-specific heuristics. The results demonstrate FEAS's effectiveness in generating and formalizing high-level proof strategies into Lean proofs, showcasing the potential of tailored approaches for specific ATP challenges.

Reverse-mode differentiation is used for optimization, but it introduces references, which break the purity of the underlying programs, making them notoriously harder to optimize. We present a reverse-mode differentiation on a purely functional language with array operations. It is the first one to deliver a provably efficient, purely functional, and denotationally correct reverse-mode differentiation. We show that our transformation is semantically correct and verifies the cheap gradient principle. Inspired by PROPs and compilation to categories, we introduce a novel intermediate representation that we call 'unary form'. Our reverse-mode transformation is factored as a compilation scheme through this intermediate representation. We obtain provably efficient gradients by performing general partial evaluation optimizations after our reverse-mode transformation, as opposed to manually derived ones. For simple first-order programs, the obtained output programs resemble static-single-assignment (SSA) code. We emphasize the modularity of our approach and show how our language can easily be enriched with more optimized primitives, as required for some speed-ups in practice.

The proliferation of Large Language Models (LLMs) has created a significant integration challenge in the AI agent ecosystem, often called the "N times M problem," where N models require custom integrations for M tools. This fragmentation stifles innovation and creates substantial development overhead. While the Model Context Protocol (MCP) has emerged as a standard to resolve this, its adoption is hindered by the manual effort required to convert the vast universe of existing software into MCP-compliant services. This is especially true for the millions of open-source repositories on GitHub, the world's largest collection of functional code. This paper introduces Code2MCP, a highly automated, agentic framework designed to transform any GitHub repository into a functional MCP service with minimal human intervention. Our system employs a multi-stage workflow that automates the entire process, from code analysis and environment configuration to service generation and deployment. A key innovation of our framework is an LLM-driven, closed-loop "Run--Review--Fix" cycle, which enables the system to autonomously debug and repair the code it generates. Code2MCP produces not only deployable services but also comprehensive technical documentation, acting as a catalyst to accelerate the MCP ecosystem by systematically unlocking the world's largest open-source code repository and automating the critical last mile of tool integration. The code is open-sourced at https://github.com/DEFENSE-SEU/MCP-Github-Agent.

It has been observed that representations learned by distinct neural networks conceal structural similarities when the models are trained under similar inductive biases. From a geometric perspective, identifying the classes of transformations and the related invariances that connect these representations is fundamental to unlocking applications, such as merging, stitching, and reusing different neural modules. However, estimating task-specific transformations a priori can be challenging and expensive due to several factors (e.g., weights initialization, training hyperparameters, or data modality). To this end, we introduce a versatile method to directly incorporate a set of invariances into the representations, constructing a product space of invariant components on top of the latent representations without requiring prior knowledge about the optimal invariance to infuse. We validate our solution on classification and reconstruction tasks, observing consistent latent similarity and downstream performance improvements in a zero-shot stitching setting. The experimental analysis comprises three modalities (vision, text, and graphs), twelve pretrained foundational models, nine benchmarks, and several architectures trained from scratch.

Despite significant progress of generative models in the natural sciences, their controllability remains challenging. One fundamentally missing aspect of molecular or protein generative models is an inductive bias that can reflect continuous properties of interest. To that end, we propose the Regression Transformer (RT), a novel method that abstracts regression as a conditional sequence modeling problem. This introduces a new paradigm of multitask language models which seamlessly bridge sequence regression and conditional sequence generation. We thoroughly demonstrate that, despite using a nominal-scale training objective, the RT matches or surpasses the performance of conventional regression models in property prediction tasks of small molecules, proteins and chemical reactions. Critically, priming the same model with continuous properties yields a highly competitive conditional generative model that outperforms specialized approaches in a substructure-constrained, property-driven molecule generation benchmark. Our dichotomous approach is facilitated by a novel, alternating training scheme that enables the model to decorate seed sequences by desired properties, e.g., to optimize reaction yield. In sum, the RT is the first report of a multitask model that concurrently excels at predictive and generative tasks in biochemistry. This finds particular application in property-driven, local exploration of the chemical or protein space and could pave the road toward foundation models in material design. The code to reproduce all experiments of the paper is available at: https://github.com/IBM/regression-transformer

Transformers have become the predominant architecture in foundation models due to their excellent performance across various domains. However, the substantial cost of scaling these models remains a significant concern. This problem arises primarily from their dependence on a fixed number of parameters within linear projections. When architectural modifications (e.g., channel dimensions) are introduced, the entire model typically requires retraining from scratch. As model sizes continue growing, this strategy results in increasingly high computational costs and becomes unsustainable. To overcome this problem, we introduce TokenFormer, a natively scalable architecture that leverages the attention mechanism not only for computations among input tokens but also for interactions between tokens and model parameters, thereby enhancing architectural flexibility. By treating model parameters as tokens, we replace all the linear projections in Transformers with our token-parameter attention layer, where input tokens act as queries and model parameters as keys and values. This reformulation allows for progressive and efficient scaling without necessitating retraining from scratch. Our model scales from 124M to 1.4B parameters by incrementally adding new key-value parameter pairs, achieving performance comparable to Transformers trained from scratch while greatly reducing training costs. Code and models are available at https://github.com/Haiyang-W/TokenFormer.

The behavior of neural networks still remains opaque, and a recently widely noted phenomenon is that networks often achieve similar performance when initialized with different random parameters. This phenomenon has attracted significant attention in measuring the similarity between features learned by distinct networks. However, feature similarity could be vague in describing the same feature since equivalent features hardly exist. In this paper, we expand the concept of equivalent feature and provide the definition of what we call functionally equivalent features. These features produce equivalent output under certain transformations. Using this definition, we aim to derive a more intrinsic metric for the so-called feature complexity regarding the redundancy of features learned by a neural network at each layer. We offer a formal interpretation of our approach through the lens of category theory, a well-developed area in mathematics. To quantify the feature complexity, we further propose an efficient algorithm named Iterative Feature Merging. Our experimental results validate our ideas and theories from various perspectives. We empirically demonstrate that the functionally equivalence widely exists among different features learned by the same neural network and we could reduce the number of parameters of the network without affecting the performance.The IFM shows great potential as a data-agnostic model prune method. We have also drawn several interesting empirical findings regarding the defined feature complexity.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

TaskGen is an open-sourced agentic framework which uses an Agent to solve an arbitrary task by breaking them down into subtasks. Each subtask is mapped to an Equipped Function or another Agent to execute. In order to reduce verbosity (and hence token usage), TaskGen uses StrictJSON that ensures JSON output from the Large Language Model (LLM), along with additional features such as type checking and iterative error correction. Key to the philosophy of TaskGen is the management of information/memory on a need-to-know basis. We empirically evaluate TaskGen on various environments such as 40x40 dynamic maze navigation with changing obstacle locations (100% solve rate), TextWorld escape room solving with dense rewards and detailed goals (96% solve rate), web browsing (69% of actions successful), solving the MATH dataset (71% solve rate over 100 Level-5 problems), Retrieval Augmented Generation on NaturalQuestions dataset (F1 score of 47.03%)

Function calling is a core capability of large language models, essential for AI agents. Existing benchmarks such as the Berkeley Function Calling Leaderboard (BFCL), tau^2-Bench (arXiv:2506.07982), and ACEBench (arXiv:2501.12851) evaluate argument correctness but do not test adherence to format instructions embedded in parameter descriptions, such as enclosing values in double quotes or using ISO date formats. We introduce IFEval-FC, a benchmark inspired by IFEval (arXiv:2311.07911) that assesses precise instruction following in function calling. IFEval-FC encodes verifiable formats directly within JSON schema descriptions, for example specifying that a value must not contain punctuation. It includes 750 test cases, each consisting of a function with an embedded format for one of its input parameters and a corresponding user query. Evaluation is fully algorithmic, ensuring objectivity, reproducibility, and scalability. Our results show that even state-of-the-art proprietary models, including GPT-5 and Claude 4.1 Opus, frequently fail to follow basic formatting rules, highlighting a practical limitation for real-world agent systems. The complete codebase and data are publicly available at https://github.com/Skripkon/IFEval-FC.

Existing evaluation benchmarks of language models of code (code LMs) focus almost exclusively on whether the LMs can generate functionally-correct code. In real-world software engineering, developers think beyond functional correctness. They have requirements on "how" a functionality should be implemented to meet overall system design objectives like efficiency, security, and maintainability. They would also trust the code LMs more if the LMs demonstrate robust understanding of requirements and code semantics. We propose a new benchmark NoFunEval to evaluate code LMs on non-functional requirements and simple classification instances for both functional and non-functional requirements. We propose a prompting method, Coding Concepts (CoCo), as a way for a developer to communicate the domain knowledge to the LMs. We conduct an extensive evaluation of twenty-two code LMs. Our finding is that they generally falter when tested on our benchmark, hinting at fundamental blindspots in their training setups. Surprisingly, even the classification accuracy on functional-correctness instances derived from the popular HumanEval benchmark is low, calling in question the depth of their comprehension and the source of their success in generating functionally-correct code in the first place. We will release our benchmark and evaluation scripts publicly at https://aka.ms/NoFunEval.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

Parameter-efficient finetuning (PEFT) has become ubiquitous to adapt foundation models to downstream task requirements while retaining their generalization ability. However, the amount of additionally introduced parameters and compute for successful adaptation and hyperparameter searches can explode quickly, especially when deployed at scale to serve numerous individual requests. To ensure effective, parameter-efficient, and hyperparameter-robust adaptation, we propose the ETHER transformation family, which performs Efficient fineTuning via HypErplane Reflections. By design, ETHER transformations require a minimal number of parameters, are less likely to deteriorate model performance, and exhibit robustness to hyperparameter and learning rate choices. In particular, we introduce ETHER and its relaxation ETHER+, which match or outperform existing PEFT methods with significantly fewer parameters (sim10-100 times lower than LoRA or OFT) across multiple image synthesis and natural language tasks without exhaustive hyperparameter tuning. Finally, we investigate the recent emphasis on Hyperspherical Energy retention for adaptation and raise questions on its practical utility. The code is available at https://github.com/mwbini/ether.

Normalising Flows are non-parametric statistical models characterised by their dual capabilities of density estimation and generation. This duality requires an inherently invertible architecture. However, the requirement of invertibility imposes constraints on their expressiveness, necessitating a large number of parameters and innovative architectural designs to achieve good results. Whilst flow-based models predominantly rely on neural-network-based transformations for expressive designs, alternative transformation methods have received limited attention. In this work, we present Ferumal flow, a novel kernelised normalising flow paradigm that integrates kernels into the framework. Our results demonstrate that a kernelised flow can yield competitive or superior results compared to neural network-based flows whilst maintaining parameter efficiency. Kernelised flows excel especially in the low-data regime, enabling flexible non-parametric density estimation in applications with sparse data availability.

Large language models have demonstrated impressive value in performing as autonomous agents when equipped with external tools and API calls. Nonetheless, effectively harnessing their potential for executing complex tasks crucially relies on enhancements in their function calling capabilities. This paper identifies a critical gap in existing function calling models, where performance varies significantly across benchmarks, often due to being misled by specific naming conventions. To address such an issue, we introduce Hammer, a novel family of foundation models specifically engineered for on-device function calling. Hammer employs an augmented dataset that enhances models' sensitivity to irrelevant functions and incorporates function masking techniques to minimize misleading. Our empirical evaluations reveal that Hammer not only outperforms larger models but also demonstrates robust generalization across diverse benchmarks, achieving sota results. Our open source contributions include a specialized dataset for irrelevance detection, a tuning framework for enhanced generalization, and the Hammer models, establishing a new standard for function calling performance.

Automatic Differentiation (AD) has become a dominant technique in ML. AD frameworks have first been implemented for imperative languages using tapes. Meanwhile, functional implementations of AD have been developed, often based on dual numbers, which are close to the formal specification of differentiation and hence easier to prove correct. But these papers have focussed on correctness not efficiency. Recently, it was shown how an approach using dual numbers could be made efficient through the right optimizations. Optimizations are highly dependent on order, as one optimization can enable another. It can therefore be useful to have fine-grained control over the scheduling of optimizations. One method expresses compiler optimizations as rewrite rules, whose application can be combined and controlled using strategy languages. Previous work describes the use of term rewriting and strategies to generate high-performance code in a compiler for a functional language. In this work, we implement dual numbers AD in a functional array programming language using rewrite rules and strategy combinators for optimization. We aim to combine the elegance of differentiation using dual numbers with a succinct expression of the optimization schedule using a strategy language. We give preliminary evidence suggesting the viability of the approach on a micro-benchmark.

Whitening loss offers a theoretical guarantee against feature collapse in self-supervised learning (SSL) with joint embedding architectures. Typically, it involves a hard whitening approach, transforming the embedding and applying loss to the whitened output. In this work, we introduce Spectral Transformation (ST), a framework to modulate the spectrum of embedding and to seek for functions beyond whitening that can avoid dimensional collapse. We show that whitening is a special instance of ST by definition, and our empirical investigations unveil other ST instances capable of preventing collapse. Additionally, we propose a novel ST instance named IterNorm with trace loss (INTL). Theoretical analysis confirms INTL's efficacy in preventing collapse and modulating the spectrum of embedding toward equal-eigenvalues during optimization. Our experiments on ImageNet classification and COCO object detection demonstrate INTL's potential in learning superior representations. The code is available at https://github.com/winci-ai/INTL.

The advancement of function-calling agent models requires diverse, reliable, and high-quality datasets. This paper presents APIGen, an automated data generation pipeline designed to synthesize verifiable high-quality datasets for function-calling applications. We leverage APIGen and collect 3,673 executable APIs across 21 different categories to generate diverse function-calling datasets in a scalable and structured manner. Each data in our dataset is verified through three hierarchical stages: format checking, actual function executions, and semantic verification, ensuring its reliability and correctness. We demonstrate that models trained with our curated datasets, even with only 7B parameters, can achieve state-of-the-art performance on the Berkeley Function-Calling Benchmark, outperforming multiple GPT-4 models. Moreover, our 1B model achieves exceptional performance, surpassing GPT-3.5-Turbo and Claude-3 Haiku. We release a dataset containing 60,000 high-quality entries, aiming to advance the field of function-calling agent domains. The dataset is available on Huggingface: https://huggingface.co/datasets/Salesforce/xlam-function-calling-60k and the project homepage: https://apigen-pipeline.github.io/

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

It is desirable for statistical models to detect signals of interest independently of their position. If the data is generated by some smooth process, this additional structure should be taken into account. We introduce a new class of neural networks that are shift invariant and preserve smoothness of the data: functional neural networks (FNNs). For this, we use methods from functional data analysis (FDA) to extend multi-layer perceptrons and convolutional neural networks to functional data. We propose different model architectures, show that the models outperform a benchmark model from FDA in terms of accuracy and successfully use FNNs to classify electroencephalography (EEG) data.

Visual retrieval systems face significant challenges when updating models with improved representations due to misalignment between the old and new representations. The costly and resource-intensive backfilling process involves recalculating feature vectors for images in the gallery set whenever a new model is introduced. To address this, prior research has explored backward-compatible training methods that enable direct comparisons between new and old representations without backfilling. Despite these advancements, achieving a balance between backward compatibility and the performance of independently trained models remains an open problem. In this paper, we address it by expanding the representation space with additional dimensions and learning an orthogonal transformation to achieve compatibility with old models and, at the same time, integrate new information. This transformation preserves the original feature space's geometry, ensuring that our model aligns with previous versions while also learning new data. Our Orthogonal Compatible Aligned (OCA) approach eliminates the need for re-indexing during model updates and ensures that features can be compared directly across different model updates without additional mapping functions. Experimental results on CIFAR-100 and ImageNet-1k demonstrate that our method not only maintains compatibility with previous models but also achieves state-of-the-art accuracy, outperforming several existing methods.

While Large Language Models (LLMs) have demonstrated enhanced capabilities in function-calling, these advancements primarily rely on accessing the functions' responses. This methodology is practical for simpler APIs but faces scalability issues with irreversible APIs that significantly impact the system, such as a database deletion API. Similarly, processes requiring extensive time for each API call and those necessitating forward planning, like automated action pipelines, present complex challenges. Furthermore, scenarios often arise where a generalized approach is needed because algorithms lack direct access to the specific implementations of these functions or secrets to use them. Traditional tool planning methods are inadequate in these cases, compelling the need to operate within black-box environments. Unlike their performance in tool manipulation, LLMs excel in black-box tasks, such as program synthesis. Therefore, we harness the program synthesis capabilities of LLMs to strategize tool usage in black-box settings, ensuring solutions are verified prior to implementation. We introduce TOPGUN, an ingeniously crafted approach leveraging program synthesis for black box tool planning. Accompanied by SwissNYF, a comprehensive suite that integrates black-box algorithms for planning and verification tasks, addressing the aforementioned challenges and enhancing the versatility and effectiveness of LLMs in complex API interactions. The public code for SwissNYF is available at https://github.com/iclr-dummy-user/SwissNYF.

With the recent advancement of Large Language Models (LLMs), generating functionally correct code has become less complicated for a wide array of developers. While using LLMs has sped up the functional development process, it poses a heavy risk to code security. Code generation with proper security measures using LLM is a significantly more challenging task than functional code generation. Security measures may include adding a pair of lines of code with the original code, consisting of null pointer checking or prepared statements for SQL injection prevention. Currently, available code repair LLMs generate code repair by supervised fine-tuning, where the model looks at cross-entropy loss. However, the original and repaired codes are mostly similar in functionality and syntactically, except for a few (1-2) lines, which act as security measures. This imbalance between the lines needed for security measures and the functional code enforces the supervised fine-tuned model to prioritize generating functional code without adding proper security measures, which also benefits the model by resulting in minimal loss. Therefore, in this work, for security hardening and strengthening of generated code from LLMs, we propose a reinforcement learning-based method for program-specific repair with the combination of semantic and syntactic reward mechanisms that focus heavily on adding security and functional measures in the code, respectively.

While large language models (LLMs) are increasingly being used for program synthesis, they lack the global view needed to develop useful abstractions; they generally predict programs one at a time, often repeating the same functionality. Generating redundant code from scratch is both inefficient and error-prone. To address this, we propose Refactoring for Generalizable Abstraction Learning (ReGAL), a gradient-free method for learning a library of reusable functions via code refactorization, i.e. restructuring code without changing its execution output. ReGAL learns from a small set of existing programs, iteratively verifying and refining its abstractions via execution. We find that the shared function libraries discovered by ReGAL make programs easier to predict across diverse domains. On three datasets (LOGO graphics generation, Date reasoning, and TextCraft, a Minecraft-based text game), both open-source and proprietary LLMs improve in accuracy when predicting programs with ReGAL functions. For CodeLlama-13B, ReGAL results in absolute accuracy increases of 11.5% on graphics, 26.1% on date understanding, and 8.1% on TextCraft, outperforming GPT-3.5 in two of three domains. Our analysis reveals ReGAL's abstractions encapsulate frequently-used subroutines as well as environment dynamics.

Auxiliary function is a helpful component to improve language model's code generation ability. However, a systematic exploration of how they affect has yet to be done. In this work, we comprehensively evaluate the ability to utilize auxiliary functions encoded in recent code-pretrained language models. First, we construct a human-crafted evaluation set, called HumanExtension, which contains examples of two functions where one function assists the other. With HumanExtension, we design several experiments to examine their ability in a multifaceted way. Our evaluation processes enable a comprehensive understanding of including auxiliary functions in the prompt in terms of effectiveness and robustness. An additional implementation style analysis captures the models' various implementation patterns when they access the auxiliary function. Through this analysis, we discover the models' promising ability to utilize auxiliary functions including their self-improving behavior by implementing the two functions step-by-step. However, our analysis also reveals the model's underutilized behavior to call the auxiliary function, suggesting the future direction to enhance their implementation by eliciting the auxiliary function call ability encoded in the models. We release our code and dataset to facilitate this research direction.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Using image models naively for solving inverse video problems often suffers from flickering, texture-sticking, and temporal inconsistency in generated videos. To tackle these problems, in this paper, we view frames as continuous functions in the 2D space, and videos as a sequence of continuous warping transformations between different frames. This perspective allows us to train function space diffusion models only on images and utilize them to solve temporally correlated inverse problems. The function space diffusion models need to be equivariant with respect to the underlying spatial transformations. To ensure temporal consistency, we introduce a simple post-hoc test-time guidance towards (self)-equivariant solutions. Our method allows us to deploy state-of-the-art latent diffusion models such as Stable Diffusion XL to solve video inverse problems. We demonstrate the effectiveness of our method for video inpainting and 8times video super-resolution, outperforming existing techniques based on noise transformations. We provide generated video results: https://giannisdaras.github.io/warped_diffusion.github.io/.

Attention-based transformers have become the standard architecture in many deep learning fields, primarily due to their ability to model long-range dependencies and handle variable-length input sequences. However, the attention mechanism with its quadratic complexity is a significant bottleneck in the transformer architecture. This algorithm is only uni-directional in the decoder and converges to a static pattern in over-parametrized decoder-only models. I address this issue by developing a generative function as attention or activation replacement. It still has the auto-regressive character by comparing each token with the previous one. In my test setting with nanoGPT this yields a smaller loss while having a smaller model. The loss further drops by incorporating an average context vector. This concept of attention replacement is distributed under the GNU AGPL v3 license at https://gitlab.com/Bachstelze/causal_generation.

Post-training quantization (PTQ) has emerged as a widely adopted technique for compressing and accelerating Large Language Models (LLMs). The major challenge in LLM quantization is that uneven and heavy-tailed data distributions can expand the quantization range, thereby reducing bit precision for most values. Recent methods attempt to eliminate outliers and balance inter-channel differences by employing linear transformations; however, they remain heuristic and are often overlook optimizing the data distribution across the entire quantization space.In this paper, we introduce Quantization Space Utilization Rate (QSUR), a novel metric that effectively assesses the quantizability of transformed data by measuring the space utilization of the data in the quantization space. We complement QSUR with mathematical derivations that examine the effects and limitations of various transformations, guiding our development of Orthogonal and Scaling Transformation-based Quantization (OSTQuant). OSQuant employs a learnable equivalent transformation, consisting of an orthogonal transformation and a scaling transformation, to optimize the distributions of weights and activations across the entire quantization space. Futhermore, we propose the KL-Top loss function, designed to mitigate noise during optimization while retaining richer semantic information within the limited calibration data imposed by PTQ. OSTQuant outperforms existing work on various LLMs and benchmarks. In the W4-only setting, it retains 99.5\% of the floating-point accuracy. In the more challenging W4A4KV4 configuration, OSTQuant reduces the performance gap by 32\% on the LLaMA-3-8B model compared to state-of-the-art methods. https://github.com/BrotherHappy/OSTQuant{https://github.com/BrotherHappy/OSTQuant}.

Autoformalization, the conversion of natural language mathematics into formal languages, offers significant potential for advancing mathematical reasoning. However, existing efforts are limited to formal languages with substantial online corpora and struggle to keep pace with rapidly evolving languages like Lean 4. To bridge this gap, we propose a new benchmark Formalization for Lean~4 (\name) designed to evaluate the autoformalization capabilities of large language models (LLMs). This benchmark encompasses a comprehensive assessment of questions, answers, formal statements, and proofs. Additionally, we introduce a Process-Supervised Verifier (PSV) model that leverages the precise feedback from Lean 4 compilers to enhance autoformalization. Our experiments demonstrate that the PSV method improves autoformalization, enabling higher accuracy using less filtered training data. Furthermore, when fine-tuned with data containing detailed process information, PSV can leverage the data more effectively, leading to more significant improvements in autoformalization for Lean 4. Our dataset and code are available at https://github.com/rookie-joe/PDA.

We introduce UniGraspTransformer, a universal Transformer-based network for dexterous robotic grasping that simplifies training while enhancing scalability and performance. Unlike prior methods such as UniDexGrasp++, which require complex, multi-step training pipelines, UniGraspTransformer follows a streamlined process: first, dedicated policy networks are trained for individual objects using reinforcement learning to generate successful grasp trajectories; then, these trajectories are distilled into a single, universal network. Our approach enables UniGraspTransformer to scale effectively, incorporating up to 12 self-attention blocks for handling thousands of objects with diverse poses. Additionally, it generalizes well to both idealized and real-world inputs, evaluated in state-based and vision-based settings. Notably, UniGraspTransformer generates a broader range of grasping poses for objects in various shapes and orientations, resulting in more diverse grasp strategies. Experimental results demonstrate significant improvements over state-of-the-art, UniDexGrasp++, across various object categories, achieving success rate gains of 3.5%, 7.7%, and 10.1% on seen objects, unseen objects within seen categories, and completely unseen objects, respectively, in the vision-based setting. Project page: https://dexhand.github.io/UniGraspTransformer.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

We report the presence of a simple neural mechanism that represents an input-output function as a vector within autoregressive transformer language models (LMs). Using causal mediation analysis on a diverse range of in-context-learning (ICL) tasks, we find that a small number attention heads transport a compact representation of the demonstrated task, which we call a function vector (FV). FVs are robust to changes in context, i.e., they trigger execution of the task on inputs such as zero-shot and natural text settings that do not resemble the ICL contexts from which they are collected. We test FVs across a range of tasks, models, and layers and find strong causal effects across settings in middle layers. We investigate the internal structure of FVs and find while that they often contain information that encodes the output space of the function, this information alone is not sufficient to reconstruct an FV. Finally, we test semantic vector composition in FVs, and find that to some extent they can be summed to create vectors that trigger new complex tasks. Taken together, our findings suggest that LLMs contain internal abstractions of general-purpose functions that can be invoked in a variety of contexts.

We study a class of Z^{d}-substitutive subshifts, including a large family of constant-length substitutions, and homomorphisms between them, i.e., factors modulo isomorphisms of Z^{d}. We prove that any measurable factor map and even any homomorphism associated to a matrix commuting with the expansion matrix, induces a continuous one. We also get strong restrictions on the normalizer group, proving that any endomorphism is invertible, the normalizer group is virtually generated by the shift action and the quotient of the normalizer group by the automorphisms is restricted by the digit tile of the substitution.

Large Language Models (LLMs) hold the potential to revolutionize autoformalization. The introduction of Lean4, a mathematical programming language, presents an unprecedented opportunity to rigorously assess the autoformalization capabilities of LLMs. This paper introduces a novel evaluation benchmark designed for Lean4, applying it to test the abilities of state-of-the-art LLMs, including GPT-3.5, GPT-4, and Gemini Pro. Our comprehensive analysis reveals that, despite recent advancements, these LLMs still exhibit limitations in autoformalization, particularly in more complex areas of mathematics. These findings underscore the need for further development in LLMs to fully harness their potential in scientific research and development. This study not only benchmarks current LLM capabilities but also sets the stage for future enhancements in autoformalization.

The left-corner transformation (Rosenkrantz and Lewis, 1970) is used to remove left recursion from context-free grammars, which is an important step towards making the grammar parsable top-down with simple techniques. This paper generalizes prior left-corner transformations to support semiring-weighted production rules and to provide finer-grained control over which left corners may be moved. Our generalized left-corner transformation (GLCT) arose from unifying the left-corner transformation and speculation transformation (Eisner and Blatz, 2007), originally for logic programming. Our new transformation and speculation define equivalent weighted languages. Yet, their derivation trees are structurally different in an important way: GLCT replaces left recursion with right recursion, and speculation does not. We also provide several technical results regarding the formal relationships between the outputs of GLCT, speculation, and the original grammar. Lastly, we empirically investigate the efficiency of GLCT for left-recursion elimination from grammars of nine languages.

The rise of GPU-based high-performance computing (HPC) has driven the widespread adoption of parallel programming models such as CUDA. Yet, the inherent complexity of parallel programming creates a demand for the automated sequential-to-parallel approaches. However, data scarcity poses a significant challenge for machine learning-based sequential-to-parallel code translation. Although recent back-translation methods show promise, they still fail to ensure functional equivalence in the translated code. In this paper, we propose a novel Mutual-Supervised Learning (MSL) framework for sequential-to-parallel code translation to address the functional equivalence issue. MSL consists of two models, a Translator and a Tester. Through an iterative loop consisting of Co-verify and Co-evolve steps, the Translator and the Tester mutually generate data for each other and improve collectively. The Tester generates unit tests to verify and filter functionally equivalent translated code, thereby evolving the Translator, while the Translator generates translated code as augmented input to evolve the Tester. Experimental results demonstrate that MuSL significantly enhances the performance of the base model: when applied to Qwen2.5-Coder, it not only improves Pass@1 by up to 28.91% and boosts Tester performance by 68.90%, but also outperforms the previous state-of-the-art method CodeRosetta by 1.56 and 6.92 in BLEU and CodeBLEU scores, while achieving performance comparable to DeepSeek-R1 and GPT-4.1. Our code is available at https://github.com/kcxain/musl.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

Recent work has shown that feed-forward networks (FFNs) in pre-trained Transformers are a key component, storing various linguistic and factual knowledge. However, the computational patterns of FFNs are still unclear. In this work, we study the computational patterns of FFNs and observe that most inputs only activate a tiny ratio of neurons of FFNs. This phenomenon is similar to the sparsity of the human brain, which drives research on functional partitions of the human brain. To verify whether functional partitions also emerge in FFNs, we propose to convert a model into its MoE version with the same parameters, namely MoEfication. Specifically, MoEfication consists of two phases: (1) splitting the parameters of FFNs into multiple functional partitions as experts, and (2) building expert routers to decide which experts will be used for each input. Experimental results show that MoEfication can conditionally use 10% to 30% of FFN parameters while maintaining over 95% original performance for different models on various downstream tasks. Besides, MoEfication brings two advantages: (1) it significantly reduces the FLOPS of inference, i.e., 2x speedup with 25% of FFN parameters, and (2) it provides a fine-grained perspective to study the inner mechanism of FFNs. The source code of this paper can be obtained from https://github.com/thunlp/MoEfication.

In order to reduce the computational complexity of large language models, great efforts have been made to to improve the efficiency of transformer models such as linear attention and flash-attention. However, the model size and corresponding computational complexity are constantly scaled up in pursuit of higher performance. In this work, we present MemoryFormer, a novel transformer architecture which significantly reduces the computational complexity (FLOPs) from a new perspective. We eliminate nearly all the computations of the transformer model except for the necessary computation required by the multi-head attention operation. This is made possible by utilizing an alternative method for feature transformation to replace the linear projection of fully-connected layers. Specifically, we first construct a group of in-memory lookup tables that store a large amount of discrete vectors to replace the weight matrix used in linear projection. We then use a hash algorithm to retrieve a correlated subset of vectors dynamically based on the input embedding. The retrieved vectors combined together will form the output embedding, which provides an estimation of the result of matrix multiplication operation in a fully-connected layer. Compared to conducting matrix multiplication, retrieving data blocks from memory is a much cheaper operation which requires little computations. We train MemoryFormer from scratch and conduct extensive experiments on various benchmarks to demonstrate the effectiveness of the proposed model.

While large language models (LLMs) appear to be increasingly capable of solving compositional tasks, it is an open question whether they do so using compositional mechanisms. In this work, we investigate how feedforward LLMs solve two-hop factual recall tasks, which can be expressed compositionally as g(f(x)). We first confirm that modern LLMs continue to suffer from the "compositionality gap": i.e. their ability to compute both z = f(x) and y = g(z) does not entail their ability to compute the composition y = g(f(x)). Then, using logit lens on their residual stream activations, we identify two processing mechanisms, one which solves tasks compositionally, computing f(x) along the way to computing g(f(x)), and one which solves them directly, without any detectable signature of the intermediate variable f(x). Finally, we find that which mechanism is employed appears to be related to the embedding space geometry, with the idiomatic mechanism being dominant in cases where there exists a linear mapping from x to g(f(x)) in the embedding spaces. We fully release our data and code at: https://github.com/apoorvkh/composing-functions .

Cycle consistency has long been exploited as a powerful prior for jointly optimizing maps within a collection of shapes. In this paper, we investigate its utility in the approaches of Deep Functional Maps, which are considered state-of-the-art in non-rigid shape matching. We first justify that under certain conditions, the learned maps, when represented in the spectral domain, are already cycle consistent. Furthermore, we identify the discrepancy that spectrally consistent maps are not necessarily spatially, or point-wise, consistent. In light of this, we present a novel design of unsupervised Deep Functional Maps, which effectively enforces the harmony of learned maps under the spectral and the point-wise representation. By taking advantage of cycle consistency, our framework produces state-of-the-art results in mapping shapes even under significant distortions. Beyond that, by independently estimating maps in both spectral and spatial domains, our method naturally alleviates over-fitting in network training, yielding superior generalization performance and accuracy within an array of challenging tests for both near-isometric and non-isometric datasets. Codes are available at https://github.com/rqhuang88/Spatiallyand-Spectrally-Consistent-Deep-Functional-Maps.

Pre-trained foundation models (FMs) have shown exceptional performance in univariate time series forecasting tasks. However, several practical challenges persist, including managing intricate dependencies among features and quantifying uncertainty in predictions. This study aims to tackle these critical limitations by introducing adapters; feature-space transformations that facilitate the effective use of pre-trained univariate time series FMs for multivariate tasks. Adapters operate by projecting multivariate inputs into a suitable latent space and applying the FM independently to each dimension. Inspired by the literature on representation learning and partially stochastic Bayesian neural networks, we present a range of adapters and optimization/inference strategies. Experiments conducted on both synthetic and real-world datasets confirm the efficacy of adapters, demonstrating substantial enhancements in forecasting accuracy and uncertainty quantification compared to baseline methods. Our framework, AdaPTS, positions adapters as a modular, scalable, and effective solution for leveraging time series FMs in multivariate contexts, thereby promoting their wider adoption in real-world applications. We release the code at https://github.com/abenechehab/AdaPTS.

In this paper, we describe Function Assistant, a lightweight Python-based toolkit for querying and exploring source code repositories using natural language. The toolkit is designed to help end-users of a target API quickly find information about functions through high-level natural language queries and descriptions. For a given text query and background API, the tool finds candidate functions by performing a translation from the text to known representations in the API using the semantic parsing approach of Richardson and Kuhn (2017). Translations are automatically learned from example text-code pairs in example APIs. The toolkit includes features for building translation pipelines and query engines for arbitrary source code projects. To explore this last feature, we perform new experiments on 27 well-known Python projects hosted on Github.

Autoformalization aims to translate natural-language mathematical statements into a formal language. While LLMs have accelerated progress in this area, existing methods still suffer from low accuracy. We identify two key abilities for effective autoformalization: comprehensive mastery of formal-language domain knowledge, and reasoning capability of natural language problem understanding and informal-formal alignment. Without the former, a model cannot identify the correct formal objects; without the latter, it struggles to interpret real-world contexts and map them precisely into formal expressions. To address these gaps, we introduce ThinkingF, a data synthesis and training pipeline that improves both abilities. First, we construct two datasets: one by distilling and selecting large-scale examples rich in formal knowledge, and another by generating informal-to-formal reasoning trajectories guided by expert-designed templates. We then apply SFT and RLVR with these datasets to further fuse and refine the two abilities. The resulting 7B and 32B models exhibit both comprehensive formal knowledge and strong informal-to-formal reasoning. Notably, StepFun-Formalizer-32B achieves SOTA BEq@1 scores of 40.5% on FormalMATH-Lite and 26.7% on ProverBench, surpassing all prior general-purpose and specialized models.

A supervised learning algorithm searches over a set of functions A to B parametrised by a space P to find the best approximation to some ideal function fcolon A to B. It does this by taking examples (a,f(a)) in Atimes B, and updating the parameter according to some rule. We define a category where these update rules may be composed, and show that gradient descent---with respect to a fixed step size and an error function satisfying a certain property---defines a monoidal functor from a category of parametrised functions to this category of update rules. This provides a structural perspective on backpropagation, as well as a broad generalisation of neural networks.

A wide variety of deep learning techniques from style transfer to multitask learning rely on training affine transformations of features. Most prominent among these is the popular feature normalization technique BatchNorm, which normalizes activations and then subsequently applies a learned affine transform. In this paper, we aim to understand the role and expressive power of affine parameters used to transform features in this way. To isolate the contribution of these parameters from that of the learned features they transform, we investigate the performance achieved when training only these parameters in BatchNorm and freezing all weights at their random initializations. Doing so leads to surprisingly high performance considering the significant limitations that this style of training imposes. For example, sufficiently deep ResNets reach 82% (CIFAR-10) and 32% (ImageNet, top-5) accuracy in this configuration, far higher than when training an equivalent number of randomly chosen parameters elsewhere in the network. BatchNorm achieves this performance in part by naturally learning to disable around a third of the random features. Not only do these results highlight the expressive power of affine parameters in deep learning, but - in a broader sense - they characterize the expressive power of neural networks constructed simply by shifting and rescaling random features.

Underlying data structures, such as symmetries or invariances to transformations, are often exploited to improve the solution of learning tasks. However, embedding these properties in models or learning algorithms can be challenging and computationally intensive. Data augmentation, on the other hand, induces these symmetries during training by applying multiple transformations to the input data. Despite its ubiquity, its effectiveness depends on the choices of which transformations to apply, when to do so, and how often. In fact, there is both empirical and theoretical evidence that the indiscriminate use of data augmentation can introduce biases that outweigh its benefits. This work tackles these issues by automatically adapting the data augmentation while solving the learning task. To do so, it formulates data augmentation as an invariance-constrained learning problem and leverages Monte Carlo Markov Chain (MCMC) sampling to solve it. The result is a practical algorithm that not only does away with a priori searches for augmentation distributions, but also dynamically controls if and when data augmentation is applied. Our experiments illustrate the performance of this method, which achieves state-of-the-art results in automatic data augmentation benchmarks for CIFAR datasets. Furthermore, this approach can be used to gather insights on the actual symmetries underlying a learning task.

Rust's compile-time safety guarantees make it ideal for safety-critical systems, creating demand for translating legacy C codebases to Rust. While various approaches have emerged for this task, they face inherent trade-offs: rule-based solutions face challenges in meeting code safety and idiomaticity requirements, while LLM-based solutions often fail to generate semantically equivalent Rust code, due to the heavy dependencies of modules across the entire codebase. Recent studies have revealed that both solutions are limited to small-scale programs. In this paper, we propose EvoC2Rust, an automated framework for converting entire C projects to equivalent Rust ones. EvoC2Rust employs a skeleton-guided translation strategy for project-level translation. The pipeline consists of three evolutionary stages: 1) it first decomposes the C project into functional modules, employs a feature-mapping-enhanced LLM to transform definitions and macros and generates type-checked function stubs, which form a compilable Rust skeleton; 2) it then incrementally translates the function, replacing the corresponding stub placeholder; 3) finally, it repairs compilation errors by integrating LLM and static analysis. Through evolutionary augmentation, EvoC2Rust combines the advantages of both rule-based and LLM-based solutions. Our evaluation on open-source benchmarks and six industrial projects demonstrates EvoC2Rust's superior performance in project-level C-to-Rust translation. On average, it achieves 17.24% and 14.32% improvements in syntax and semantic accuracy over the LLM-based approaches, along with a 96.79% higher code safety rate than the rule-based tools. At the module level, EvoC2Rust reaches 92.25% compilation and 89.53% test pass rates on industrial projects, even for complex codebases and long functions.

Self-supervised representation learning is heavily dependent on data augmentations to specify the invariances encoded in representations. Previous work has shown that applying diverse data augmentations is crucial to downstream performance, but augmentation techniques remain under-explored. In this work, we propose a new family of local transformations based on Gaussian random fields to generate image augmentations for self-supervised representation learning. These transformations generalize the well-established affine and color transformations (translation, rotation, color jitter, etc.) and greatly increase the space of augmentations by allowing transformation parameter values to vary from pixel to pixel. The parameters are treated as continuous functions of spatial coordinates, and modeled as independent Gaussian random fields. Empirical results show the effectiveness of the new transformations for self-supervised representation learning. Specifically, we achieve a 1.7% top-1 accuracy improvement over baseline on ImageNet downstream classification, and a 3.6% improvement on out-of-distribution iNaturalist downstream classification. However, due to the flexibility of the new transformations, learned representations are sensitive to hyperparameters. While mild transformations improve representations, we observe that strong transformations can degrade the structure of an image, indicating that balancing the diversity and strength of augmentations is important for improving generalization of learned representations.

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

In the realm of computer vision and graphics, accurately establishing correspondences between geometric 3D shapes is pivotal for applications like object tracking, registration, texture transfer, and statistical shape analysis. Moving beyond traditional hand-crafted and data-driven feature learning methods, we incorporate spectral methods with deep learning, focusing on functional maps (FMs) and optimal transport (OT). Traditional OT-based approaches, often reliant on entropy regularization OT in learning-based framework, face computational challenges due to their quadratic cost. Our key contribution is to employ the sliced Wasserstein distance (SWD) for OT, which is a valid fast optimal transport metric in an unsupervised shape matching framework. This unsupervised framework integrates functional map regularizers with a novel OT-based loss derived from SWD, enhancing feature alignment between shapes treated as discrete probability measures. We also introduce an adaptive refinement process utilizing entropy regularized OT, further refining feature alignments for accurate point-to-point correspondences. Our method demonstrates superior performance in non-rigid shape matching, including near-isometric and non-isometric scenarios, and excels in downstream tasks like segmentation transfer. The empirical results on diverse datasets highlight our framework's effectiveness and generalization capabilities, setting new standards in non-rigid shape matching with efficient OT metrics and an adaptive refinement module.

Can one inject new concepts into an already trained generative model, while respecting its existing structure and knowledge? We propose a new task - domain expansion - to address this. Given a pretrained generator and novel (but related) domains, we expand the generator to jointly model all domains, old and new, harmoniously. First, we note the generator contains a meaningful, pretrained latent space. Is it possible to minimally perturb this hard-earned representation, while maximally representing the new domains? Interestingly, we find that the latent space offers unused, "dormant" directions, which do not affect the output. This provides an opportunity: By "repurposing" these directions, we can represent new domains without perturbing the original representation. In fact, we find that pretrained generators have the capacity to add several - even hundreds - of new domains! Using our expansion method, one "expanded" model can supersede numerous domain-specific models, without expanding the model size. Additionally, a single expanded generator natively supports smooth transitions between domains, as well as composition of domains. Code and project page available at https://yotamnitzan.github.io/domain-expansion/.

Expanding on neural operators, we propose a novel framework for stochastic process learning across arbitrary domains. In particular, we develop operator flow matching (OFM) for learning stochastic process priors on function spaces. OFM provides the probability density of the values of any collection of points and enables mathematically tractable functional regression at new points with mean and density estimation. Our method outperforms state-of-the-art models in stochastic process learning, functional regression, and prior learning.

Fine-tuning large language models (LLMs) has become essential for adapting pretrained models to specific downstream tasks. In this paper, we propose Linear Chain Transformation (LinChain), a novel approach that introduces a sequence of linear transformations during fine-tuning to enrich optimization dynamics. By incorporating multiple linear transformations into the parameter update process, LinChain expands the effective rank of updates and enhances the model's ability to learn complex task-specific representations. We demonstrate that this method significantly improves the performance of LLM fine-tuning over state-of-the-art methods by providing more flexible optimization paths during training, while maintaining the inference efficiency of the resulting model. Our experiments on various benchmark tasks show that LinChain leads to better generalization, fewer learnable parameters, and improved task adaptation, making it a compelling strategy for LLM fine-tuning.

In this paper, we consider the problem of Iterative Machine Teaching (IMT), where the teacher provides examples to the learner iteratively such that the learner can achieve fast convergence to a target model. However, existing IMT algorithms are solely based on parameterized families of target models. They mainly focus on convergence in the parameter space, resulting in difficulty when the target models are defined to be functions without dependency on parameters. To address such a limitation, we study a more general task -- Nonparametric Iterative Machine Teaching (NIMT), which aims to teach nonparametric target models to learners in an iterative fashion. Unlike parametric IMT that merely operates in the parameter space, we cast NIMT as a functional optimization problem in the function space. To solve it, we propose both random and greedy functional teaching algorithms. We obtain the iterative teaching dimension (ITD) of the random teaching algorithm under proper assumptions, which serves as a uniform upper bound of ITD in NIMT. Further, the greedy teaching algorithm has a significantly lower ITD, which reaches a tighter upper bound of ITD in NIMT. Finally, we verify the correctness of our theoretical findings with extensive experiments in nonparametric scenarios.

Many organizations rely on data from government and third-party sources, and those sources rarely follow the same data formatting. This introduces challenges in integrating data from multiple sources or aligning external sources with internal databases. Commercial database systems do not offer adequate support for integrating data from heterogeneous sources, and manual integration is both time-consuming and inefficient. State-of-the-art data integration approaches that rely on similarity functions and textual transformations often fail to handle challenging cases where multiple mappings are required, or the mappings go beyond simple textual transformations. In this paper, we study the potentials of deep neural models for transforming tables for joinability. In particular, we cast the problem as a prediction task and develop a framework that leverages large deep-learning language models to transform tabular data from a source formatting to a desired target representation. Our framework can efficiently learn the patterns for mapping a source formatting into an expected target using just a few examples, which can then be used for tasks such as table joining, filling in missing values, and error detection. Compared to state-of-the-art mapping and joining approaches, our framework delivers noticeably more accurate and scalable performance on both real-world and synthetic datasets. Our experimental evaluation also shows that the performance of the proposed framework using our fine-tuned model is at par or better than large language models such as GPT-3, despite the significant difference in size, and that using large language models within our framework improves their performance.

While enabling large language models to implement function calling (known as APIs) can greatly enhance the performance of LLMs, function calling is still a challenging task due to the complicated relations between different APIs, especially in a context-learning setting without fine-tuning. This paper proposes a simple yet controllable target-driven approach called Reverse Chain to empower LLMs with capabilities to use external APIs with only prompts. Given that most open-source LLMs have limited tool-use or tool-plan capabilities, LLMs in Reverse Chain are only employed to implement simple tasks, e.g., API selection and argument completion, and a generic rule is employed to implement a controllable multiple functions calling. In this generic rule, after selecting a final API to handle a given task via LLMs, we first ask LLMs to fill the required arguments from user query and context. Some missing arguments could be further completed by letting LLMs select another API based on API description before asking user. This process continues until a given task is completed. Extensive numerical experiments indicate an impressive capability of Reverse Chain on implementing multiple function calling. Interestingly enough, the experiments also reveal that tool-use capabilities of the existing LLMs, e.g., ChatGPT, can be greatly improved via Reverse Chain.

Natural language to code generation is an important application area of LLMs and has received wide attention from the community. The majority of relevant studies have exclusively concentrated on increasing the quantity and functional correctness of training sets while disregarding other stylistic elements of programs. More recently, data quality has garnered a lot of interest and multiple works have showcased its importance for improving performance. In this work, we investigate data quality for code and find that making the code more structured and readable leads to improved code generation performance of the system. We build a novel data-cleaning pipeline that uses these principles to transform existing programs by 1.) renaming variables, 2.) modularizing and decomposing complex code into smaller helper sub-functions, and 3.) inserting natural-language based plans via LLM based transformations. We evaluate our approach on two challenging algorithmic code generation benchmarks and find that fine-tuning CodeLLaMa-7B on our transformed modularized programs improves the performance by up to 30% compared to fine-tuning on the original dataset. Additionally, we demonstrate improved performance from using a smaller amount of higher-quality data, finding that a model fine-tuned on the entire original dataset is outperformed by a model trained on 15% of our cleaned dataset. Even in comparison to closed-source models, our models outperform the much larger AlphaCoder models.

One of the central tasks in software maintenance is being able to understand and develop code changes. Thus, given a natural language description of the desired new operation of a function, an agent (human or AI) might be asked to generate the set of edits to that function to implement the desired new operation; likewise, given a set of edits to a function, an agent might be asked to generate a changed description, of that function's new workings. Thus, there is an incentive to train a neural model for change-related tasks. Motivated by this, we offer a new, "natural", large dataset of coupled changes to code and documentation mined from actual high-quality GitHub projects, where each sample represents a single commit where the code and the associated docstring were changed together. We present the methodology for gathering the dataset, and some sample, challenging (but realistic) tasks where our dataset provides opportunities for both learning and evaluation. We find that current models (specifically Llama-3.1 405B, Mixtral 8times22B) do find these maintenance-related tasks challenging.

We introduce X-Adapter, a universal upgrader to enable the pretrained plug-and-play modules (e.g., ControlNet, LoRA) to work directly with the upgraded text-to-image diffusion model (e.g., SDXL) without further retraining. We achieve this goal by training an additional network to control the frozen upgraded model with the new text-image data pairs. In detail, X-Adapter keeps a frozen copy of the old model to preserve the connectors of different plugins. Additionally, X-Adapter adds trainable mapping layers that bridge the decoders from models of different versions for feature remapping. The remapped features will be used as guidance for the upgraded model. To enhance the guidance ability of X-Adapter, we employ a null-text training strategy for the upgraded model. After training, we also introduce a two-stage denoising strategy to align the initial latents of X-Adapter and the upgraded model. Thanks to our strategies, X-Adapter demonstrates universal compatibility with various plugins and also enables plugins of different versions to work together, thereby expanding the functionalities of diffusion community. To verify the effectiveness of the proposed method, we conduct extensive experiments and the results show that X-Adapter may facilitate wider application in the upgraded foundational diffusion model.

Large language models (LLMs) have exhibited the ability to effectively utilize external tools to address user queries. However, their performance may be limited in complex, multi-turn interactions involving users and multiple tools. To address this, we propose Magnet, a principled framework for synthesizing high-quality training trajectories to enhance the function calling capability of large language model agents in multi-turn conversations with humans. The framework is based on automatic and iterative translations from a function signature path to a sequence of queries and executable function calls. We model the complicated function interactions in multi-turn cases with graph and design novel node operations to build reliable signature paths. Motivated by context distillation, when guiding the generation of positive and negative trajectories using a teacher model, we provide reference function call sequences as positive hints in context and contrastive, incorrect function calls as negative hints. Experiments show that training with the positive trajectories with supervised fine-tuning and preference optimization against negative trajectories, our 14B model, Magnet-14B-mDPO, obtains 68.01 on BFCL-v3 and 73.30 on ToolQuery, surpassing the performance of the teacher model Gemini-1.5-pro-002 by a large margin in function calling.

Autoformalization is the process of automatically translating from natural language mathematics to formal specifications and proofs. A successful autoformalization system could advance the fields of formal verification, program synthesis, and artificial intelligence. While the long-term goal of autoformalization seemed elusive for a long time, we show large language models provide new prospects towards this goal. We make the surprising observation that LLMs can correctly translate a significant portion (25.3%) of mathematical competition problems perfectly to formal specifications in Isabelle/HOL. We demonstrate the usefulness of this process by improving a previously introduced neural theorem prover via training on these autoformalized theorems. Our methodology results in a new state-of-the-art result on the MiniF2F theorem proving benchmark, improving the proof rate from 29.6% to 35.2%.

Program synthesis aims to create accurate, executable code from natural language descriptions. This field has leveraged the power of reinforcement learning (RL) in conjunction with large language models (LLMs), significantly enhancing code generation capabilities. This integration focuses on directly optimizing functional correctness, transcending conventional supervised losses. While current literature predominantly favors policy-based algorithms, attributes of program synthesis suggest a natural compatibility with value-based methods. This stems from rich collection of off-policy programs developed by human programmers, and the straightforward verification of generated programs through automated unit testing (i.e. easily obtainable rewards in RL language). Diverging from the predominant use of policy-based algorithms, our work explores the applicability of value-based approaches, leading to the development of our B-Coder (pronounced Bellman coder). Yet, training value-based methods presents challenges due to the enormous search space inherent to program synthesis. To this end, we propose an initialization protocol for RL agents utilizing pre-trained LMs and a conservative Bellman operator to reduce training complexities. Moreover, we demonstrate how to leverage the learned value functions as a dual strategy to post-process generated programs. Our empirical evaluations demonstrated B-Coder's capability in achieving state-of-the-art performance compared with policy-based methods. Remarkably, this achievement is reached with minimal reward engineering effort, highlighting the effectiveness of value-based RL, independent of reward designs.

Code generation models based on the pre-training and fine-tuning paradigm have been increasingly attempted by both academia and industry, resulting in well-known industrial models such as Codex, CodeGen, and PanGu-Coder. To evaluate the effectiveness of these models, multiple existing benchmarks are proposed, including only cases of generating a standalone function, i.e., a function that may invoke or access only built-in functions and standard libraries. However, non-standalone functions, which typically are not included in the existing benchmarks, constitute more than 70% of the functions in popular open-source projects, and evaluating models' effectiveness on standalone functions cannot reflect these models' effectiveness on pragmatic code generation scenarios. To help bridge the preceding gap, in this paper, we propose a benchmark named CoderEval, consisting of 230 Python and 230 Java code generation tasks carefully curated from popular real-world open-source projects and a self-contained execution platform to automatically assess the functional correctness of generated code. CoderEval supports code generation tasks from six levels of context dependency, where context refers to code elements such as types, APIs, variables, and consts defined outside the function under generation but within the dependent third-party libraries, current class, file, or project. CoderEval can be used to evaluate the effectiveness of models in generating code beyond only standalone functions. By evaluating three code generation models on CoderEval, we find that the effectiveness of these models in generating standalone functions is substantially higher than that in generating non-standalone functions. Our analysis highlights the current progress and pinpoints future directions to further improve a model's effectiveness by leveraging contextual information for pragmatic code generation.

We propose a framework for robust evaluation of reasoning capabilities of language models, using functional variants of benchmarks. Models that solve a reasoning test should exhibit no difference in performance over the static version of a problem compared to a snapshot of the functional variant. We have rewritten the relevant fragment of the MATH benchmark into its functional variant MATH(), with functionalization of other benchmarks to follow. When evaluating current state-of-the-art models over snapshots of MATH(), we find a reasoning gap -- the percentage difference between the static and functional accuracies. We find reasoning gaps from 58.35% to 80.31% among the state-of-the-art closed and open weights models that perform well on static benchmarks, with the caveat that the gaps are likely to be smaller with more sophisticated prompting strategies. Here we show that models which anecdotally have good reasoning performance over real-world tasks, have quantifiable lower gaps, motivating the open problem of building "gap 0" models. Code for evaluation and new evaluation datasets, three MATH() snapshots, are publicly available at https://github.com/consequentai/fneval/.

Linear transformation of the inputs alters the training performance of feed-forward networks that are otherwise equivalent. However, most linear transforms are viewed as a pre-processing operation separate from the actual training. Starting from equivalent networks, it is shown that pre-processing inputs using linear transformation are equivalent to multiplying the negative gradient matrix with an autocorrelation matrix per training iteration. Second order method is proposed to find the autocorrelation matrix that maximizes learning in a given iteration. When the autocorrelation matrix is diagonal, the method optimizes input gains. This optimal input gain (OIG) approach is used to improve two first-order two-stage training algorithms, namely back-propagation (BP) and hidden weight optimization (HWO), which alternately update the input weights and solve linear equations for output weights. Results show that the proposed OIG approach greatly enhances the performance of the first-order algorithms, often allowing them to rival the popular Levenberg-Marquardt approach with far less computation. It is shown that HWO is equivalent to BP with Whitening transformation applied to the inputs. HWO effectively combines Whitening transformation with learning. Thus, OIG improved HWO could be a significant building block to more complex deep learning architectures.

We propose an effective method for inserting adapters into text-to-image foundation models, which enables the execution of complex downstream tasks while preserving the generalization ability of the base model. The core idea of this method is to optimize the attention mechanism related to 2D feature maps, which enhances the performance of the adapter. This approach was validated on the task of meme video generation and achieved significant results. We hope this work can provide insights for post-training tasks of large text-to-image models. Additionally, as this method demonstrates good compatibility with SD1.5 derivative models, it holds certain value for the open-source community. Therefore, we will release the related code (https://songkey.github.io/hellomeme).

Neural networks have proven to be a highly effective tool for solving complex problems in many areas of life. Recently, their importance and practical usability have further been reinforced with the advent of deep learning. One of the important conditions for the success of neural networks is the choice of an appropriate activation function introducing non-linearity into the model. Many types of these functions have been proposed in the literature in the past, but there is no single comprehensive source containing their exhaustive overview. The absence of this overview, even in our experience, leads to redundancy and the unintentional rediscovery of already existing activation functions. To bridge this gap, our paper presents an extensive survey involving 400 activation functions, which is several times larger in scale than previous surveys. Our comprehensive compilation also references these surveys; however, its main goal is to provide the most comprehensive overview and systematization of previously published activation functions with links to their original sources. The secondary aim is to update the current understanding of this family of functions.

This thesis introduces quantum natural language processing (QNLP) models based on a simple yet powerful analogy between computational linguistics and quantum mechanics: grammar as entanglement. The grammatical structure of text and sentences connects the meaning of words in the same way that entanglement structure connects the states of quantum systems. Category theory allows to make this language-to-qubit analogy formal: it is a monoidal functor from grammar to vector spaces. We turn this abstract analogy into a concrete algorithm that translates the grammatical structure onto the architecture of parameterised quantum circuits. We then use a hybrid classical-quantum algorithm to train the model so that evaluating the circuits computes the meaning of sentences in data-driven tasks. The implementation of QNLP models motivated the development of DisCoPy (Distributional Compositional Python), the toolkit for applied category theory of which the first chapter gives a comprehensive overview. String diagrams are the core data structure of DisCoPy, they allow to reason about computation at a high level of abstraction. We show how they can encode both grammatical structures and quantum circuits, but also logical formulae, neural networks or arbitrary Python code. Monoidal functors allow to translate these abstract diagrams into concrete computation, interfacing with optimised task-specific libraries. The second chapter uses DisCopy to implement QNLP models as parameterised functors from grammar to quantum circuits. It gives a first proof-of-concept for the more general concept of functorial learning: generalising machine learning from functions to functors by learning from diagram-like data. In order to learn optimal functor parameters via gradient descent, we introduce the notion of diagrammatic differentiation: a graphical calculus for computing the gradients of parameterised diagrams.

Formal proofs are challenging to write even for experienced experts. Recent progress in Neural Theorem Proving (NTP) shows promise in expediting this process. However, the formal corpora available on the Internet are limited compared to the general text, posing a significant data scarcity challenge for NTP. To address this issue, this work proposes Alchemy, a general framework for data synthesis that constructs formal theorems through symbolic mutation. Specifically, for each candidate theorem in Mathlib, we identify all invocable theorems that can be used to rewrite or apply to it. Subsequently, we mutate the candidate theorem by replacing the corresponding term in the statement with its equivalent form or antecedent. As a result, our method increases the number of theorems in Mathlib by an order of magnitude, from 110k to 6M. Furthermore, we perform continual pretraining and supervised finetuning on this augmented corpus for large language models. Experimental results demonstrate the effectiveness of our approach, achieving a 5% absolute performance improvement on Leandojo benchmark. Additionally, our synthetic data achieve a 2.5% absolute performance gain on the out-of-distribution miniF2F benchmark. To provide further insights, we conduct a comprehensive analysis of synthetic data composition and the training paradigm, offering valuable guidance for developing a strong theorem prover.

In this work, we study how well the learned weights of a neural network utilize the space available to them. This notion is related to capacity, but additionally incorporates the interaction of the network architecture with the dataset. Most learned weights appear to be full rank, and are therefore not amenable to low rank decomposition. This deceptively implies that the weights are utilizing the entire space available to them. We propose a simple data-driven transformation that projects the weights onto the subspace where the data and the weight interact. This preserves the functional mapping of the layer and reveals its low rank structure. In our findings, we conclude that most models utilize a fraction of the available space. For instance, for ViTB-16 and ViTL-16 trained on ImageNet, the mean layer utilization is 35% and 20% respectively. Our transformation results in reducing the parameters to 50% and 25% respectively, while resulting in less than 0.2% accuracy drop after fine-tuning. We also show that self-supervised pre-training drives this utilization up to 70%, justifying its suitability for downstream tasks.

Verifiable formal languages like Lean have profoundly impacted mathematical reasoning, particularly through the use of large language models (LLMs) for automated reasoning. A significant challenge in training LLMs for these formal languages is the lack of parallel datasets that align natural language with formal language proofs. To address this challenge, this paper introduces a novel framework for translating the Mathlib4 corpus (a unified library of mathematics in formal language Lean 4) into natural language. Building upon this, we employ a dual augmentation strategy that combines tactic-based and informal-based approaches, leveraging the Lean-jixia system, a Lean 4 analyzer. We present the results of this pipeline on Mathlib4 as Herald (Hierarchy and Retrieval-based Translated Lean Dataset). We also propose the Herald Translator, which is fine-tuned on Herald. Herald translator achieves a 93.2% accuracy (Pass@128) on formalizing statements in the miniF2F-test and a 22.5% accuracy on our internal graduate-level textbook dataset, outperforming InternLM2-Math-Plus-7B (74.0% and 7.5%) and TheoremLlama (50.1% and 4.0%). Furthermore, we propose a section-level translation framework for real-world applications. As a direct application of Herald translator, we have successfully translated a template section in the Stack project, marking a notable progress in the automatic formalization of graduate-level mathematical literature. Our model, along with the datasets, will be open-sourced to the public soon.

We present Skill Transformer, an approach for solving long-horizon robotic tasks by combining conditional sequence modeling and skill modularity. Conditioned on egocentric and proprioceptive observations of a robot, Skill Transformer is trained end-to-end to predict both a high-level skill (e.g., navigation, picking, placing), and a whole-body low-level action (e.g., base and arm motion), using a transformer architecture and demonstration trajectories that solve the full task. It retains the composability and modularity of the overall task through a skill predictor module while reasoning about low-level actions and avoiding hand-off errors, common in modular approaches. We test Skill Transformer on an embodied rearrangement benchmark and find it performs robust task planning and low-level control in new scenarios, achieving a 2.5x higher success rate than baselines in hard rearrangement problems.

We introduce ProofNet, a benchmark for autoformalization and formal proving of undergraduate-level mathematics. The ProofNet benchmarks consists of 371 examples, each consisting of a formal theorem statement in Lean 3, a natural language theorem statement, and a natural language proof. The problems are primarily drawn from popular undergraduate pure mathematics textbooks and cover topics such as real and complex analysis, linear algebra, abstract algebra, and topology. We intend for ProofNet to be a challenging benchmark that will drive progress in autoformalization and automatic theorem proving. We report baseline results on statement autoformalization via in-context learning. Moreover, we introduce two novel statement autoformalization methods: prompt retrieval and distilled backtranslation.

In order to simplify a sentence, human editors perform multiple rewriting transformations: they split it into several shorter sentences, paraphrase words (i.e. replacing complex words or phrases by simpler synonyms), reorder components, and/or delete information deemed unnecessary. Despite these varied range of possible text alterations, current models for automatic sentence simplification are evaluated using datasets that are focused on a single transformation, such as lexical paraphrasing or splitting. This makes it impossible to understand the ability of simplification models in more realistic settings. To alleviate this limitation, this paper introduces ASSET, a new dataset for assessing sentence simplification in English. ASSET is a crowdsourced multi-reference corpus where each simplification was produced by executing several rewriting transformations. Through quantitative and qualitative experiments, we show that simplifications in ASSET are better at capturing characteristics of simplicity when compared to other standard evaluation datasets for the task. Furthermore, we motivate the need for developing better methods for automatic evaluation using ASSET, since we show that current popular metrics may not be suitable when multiple simplification transformations are performed.

Enhancing large language models (LLMs) with real-time APIs can help generate more accurate and up-to-date responses. However, evaluating the function calling abilities of LLMs in real-world scenarios remains under-explored due to the complexity of data collection and evaluation. In this work, we introduce ComplexFuncBench, a benchmark for complex function calling across five real-world scenarios. Compared to existing benchmarks, ComplexFuncBench encompasses multi-step and constrained function calling, which requires long-parameter filing, parameter value reasoning, and 128k long context. Additionally, we propose an automatic framework, ComplexEval, for quantitatively evaluating complex function calling tasks. Through comprehensive experiments, we demonstrate the deficiencies of state-of-the-art LLMs in function calling and suggest future directions for optimizing these capabilities. The data and code are available at https://github.com/THUDM/ComplexFuncBench.

While multitask representation learning has become a popular approach in reinforcement learning (RL) to boost the sample efficiency, the theoretical understanding of why and how it works is still limited. Most previous analytical works could only assume that the representation function is already known to the agent or from linear function class, since analyzing general function class representation encounters non-trivial technical obstacles such as generalization guarantee, formulation of confidence bound in abstract function space, etc. However, linear-case analysis heavily relies on the particularity of linear function class, while real-world practice usually adopts general non-linear representation functions like neural networks. This significantly reduces its applicability. In this work, we extend the analysis to general function class representations. Specifically, we consider an agent playing M contextual bandits (or MDPs) concurrently and extracting a shared representation function phi from a specific function class Phi using our proposed Generalized Functional Upper Confidence Bound algorithm (GFUCB). We theoretically validate the benefit of multitask representation learning within general function class for bandits and linear MDP for the first time. Lastly, we conduct experiments to demonstrate the effectiveness of our algorithm with neural net representation.

Feature engineering has demonstrated substantial utility for many machine learning workflows, such as in the small data regime or when distribution shifts are severe. Thus automating this capability can relieve much manual effort and improve model performance. Towards this, we propose AutoMAN, or Automated Mask-based Feature Engineering, an automated feature engineering framework that achieves high accuracy, low latency, and can be extended to heterogeneous and time-varying data. AutoMAN is based on effectively exploring the candidate transforms space, without explicitly manifesting transformed features. This is achieved by learning feature importance masks, which can be extended to support other modalities such as time series. AutoMAN learns feature transform importance end-to-end, incorporating a dataset's task target directly into feature engineering, resulting in state-of-the-art performance with significantly lower latency compared to alternatives.