Shanda Li

Shengjie Luo, Shanda Li, Shuxin Zheng et al.

Relative Positional Encoding (RPE), which encodes the relative distance between any pair of tokens, is one of the most successful modifications to the original Transformer. As far as we know, theoretical understanding of the RPE-based Transformers is largely unexplored. In this work, we mathematically analyze the power of RPE-based Transformers regarding whether the model is capable of approximating any continuous sequence-to-sequence functions. One may naturally assume the answer is in the affirmative -- RPE-based Transformers are universal function approximators. However, we present a negative result by showing there exist continuous sequence-to-sequence functions that RPE-based Transformers cannot approximate no matter how deep and wide the neural network is. One key reason lies in that most RPEs are placed in the softmax attention that always generates a right stochastic matrix. This restricts the network from capturing positional information in the RPEs and limits its capacity. To overcome the problem and make the model more powerful, we first present sufficient conditions for RPE-based Transformers to achieve universal function approximation. With the theoretical guidance, we develop a novel attention module, called Universal RPE-based (URPE) Attention, which satisfies the conditions. Therefore, the corresponding URPE-based Transformers become universal function approximators. Extensive experiments covering typical architectures and tasks demonstrate that our model is parameter-efficient and can achieve superior performance to strong baselines in a wide range of applications. The code will be made publicly available at https://github.com/lsj2408/URPE.

Yangzhen Wu, Zhiqing Sun, Shanda Li et al. · cmu

While the scaling laws of large language models (LLMs) training have been extensively studied, optimal inference configurations of LLMs remain underexplored. We study inference scaling laws (aka test-time scaling laws) and compute-optimal inference, focusing on the trade-offs between model sizes and generating additional tokens with different inference strategies. As a first step towards understanding and designing compute-optimal inference methods, we studied cost-performance trade-offs for inference strategies such as greedy search, majority voting, best-of-$n$, weighted voting, and two different tree search algorithms, using different model sizes and compute budgets. Our findings suggest that scaling inference compute with inference strategies can be more computationally efficient than scaling model parameters. Additionally, smaller models combined with advanced inference algorithms offer Pareto-optimal trade-offs in cost and performance. For example, the Llemma-7B model, when paired with our novel tree search algorithm, consistently outperforms the Llemma-34B model across all tested inference strategies on the MATH benchmark. We hope these insights contribute to a deeper understanding of inference scaling laws (test-time scaling laws) for LLMs.

Chuwei Wang, Shanda Li, Di He et al.

The Physics-Informed Neural Network (PINN) approach is a new and promising way to solve partial differential equations using deep learning. The $L^2$ Physics-Informed Loss is the de-facto standard in training Physics-Informed Neural Networks. In this paper, we challenge this common practice by investigating the relationship between the loss function and the approximation quality of the learned solution. In particular, we leverage the concept of stability in the literature of partial differential equation to study the asymptotic behavior of the learned solution as the loss approaches zero. With this concept, we study an important class of high-dimensional non-linear PDEs in optimal control, the Hamilton-Jacobi-Bellman(HJB) Equation, and prove that for general $L^p$ Physics-Informed Loss, a wide class of HJB equation is stable only if $p$ is sufficiently large. Therefore, the commonly used $L^2$ loss is not suitable for training PINN on those equations, while $L^{\infty}$ loss is a better choice. Based on the theoretical insight, we develop a novel PINN training algorithm to minimize the $L^{\infty}$ loss for HJB equations which is in a similar spirit to adversarial training. The effectiveness of the proposed algorithm is empirically demonstrated through experiments. Our code is released at https://github.com/LithiumDA/L_inf-PINN.

Krzysztof Marcin Choromanski, Shanda Li, Valerii Likhosherstov et al. · cambridge

We propose a new class of linear Transformers called FourierLearner-Transformers (FLTs), which incorporate a wide range of relative positional encoding mechanisms (RPEs). These include regular RPE techniques applied for sequential data, as well as novel RPEs operating on geometric data embedded in higher-dimensional Euclidean spaces. FLTs construct the optimal RPE mechanism implicitly by learning its spectral representation. As opposed to other architectures combining efficient low-rank linear attention with RPEs, FLTs remain practical in terms of their memory usage and do not require additional assumptions about the structure of the RPE mask. Besides, FLTs allow for applying certain structural inductive bias techniques to specify masking strategies, e.g. they provide a way to learn the so-called local RPEs introduced in this paper and give accuracy gains as compared with several other linear Transformers for language modeling. We also thoroughly test FLTs on other data modalities and tasks, such as image classification, 3D molecular modeling, and learnable optimizers. To the best of our knowledge, for 3D molecular data, FLTs are the first Transformer architectures providing linear attention and incorporating RPE masking.

Katherine M. Collins, Simon Frieder, Jonas Bayer et al.

For centuries, human mathematicians have written proofs to substantiate their mathematical arguments; yet, the ability to automatically verify the validity of proofs has long been a challenge. Advances in AI systems' ability to generate code and engage in increasingly high-level mathematical reasoning promise to transform people's ability to formalize and thereby verify proofs. While many works focus on benchmarking the current frontier, we instead study how people use these tools. We conduct a mixed-methods analysis into the initial impact of AI on people's formalization workflows: what people claim they want, what they see as the barriers to those visions, and how they actually use and adapt AI in practice. A qualitative survey shows that people's preferences are diverse, but with a general desire for AI assistance in formalization that preserves high-level human control over the proof discovery process. To assess how people actually engage with AI for formalization under such limitations, we conduct a controlled user study in which participants formalize informal math problems and their proofs, with and without AI, across a range of mathematical problems at varying levels of difficulty and domains. Despite limitations of the tools at the time for autoformalization, participants tend to attain higher formalization accuracy when allowed access to AI tools than when formalizing on their own, with most participants flexibly choosing to use multiple different AI tools. Taken together, our work sheds light on the early stages of AI integration into formalization workflows, involving an intimate interplay of human and AI engagement.

Shanda Li, Chong You, Guru Guruganesh et al.

Preventing the performance decay of Transformers on inputs longer than those used for training has been an important challenge in extending the context length of these models. Though the Transformer architecture has fundamentally no limits on the input sequence lengths it can process, the choice of position encoding used during training can limit the performance of these models on longer inputs. We propose a novel functional relative position encoding with progressive interpolation, FIRE, to improve Transformer generalization to longer contexts. We theoretically prove that this can represent some of the popular relative position encodings, such as T5's RPE, Alibi, and Kerple. We next empirically show that FIRE models have better generalization to longer contexts on both zero-shot language modeling and long text benchmarks.

Yangzhen Wu, Shanda Li, Zixin Wen et al.

Reinforcement learning (RL) for mathematical reasoning can suffer from reward sparsity: for challenging problems, LLM fails to sample any correct trajectories, preventing RL from receiving meaningful positive feedback. At the same time, there often exist human-written reference solutions along with the problem (e.g., problems from AoPS), but directly fine-tuning on these solutions offers no benefit because models often cannot imitate human proofs that lie outside their own reasoning distribution. We introduce Reference-Guided Fine-Tuning (ReGFT), a simple and effective method that utilizes human-written reference solutions to synthesize positive trajectories on hard problems and train on them before RL. For each problem, we provide the model with a partial reference solution and let it generate its own reasoning trace, ensuring the resulting trajectories remain in the model's reasoning space while still benefiting from reference guidance. Fine-tuning on these reference-guided trajectories increases the number of solvable problems and produces a checkpoint that receives more positive rewards during RL. Across three benchmarks (AIME24, AIME25, BeyondAIME), ReGFT consistently improves supervised accuracy, accelerates DAPO training, and raises the final performance plateau of RL. Our results show that ReGFT effectively overcomes reward sparsity and unlocks stronger RL-based mathematical reasoning.

Weiwei Sun, Shengyu Feng, Shanda Li et al.

Although LLM-based agents have attracted significant attention in domains such as software engineering and machine learning research, their role in advancing combinatorial optimization (CO) remains relatively underexplored. This gap underscores the need for a deeper understanding of their potential in tackling structured, constraint-intensive problems -- a pursuit currently limited by the absence of comprehensive benchmarks for systematic investigation. To address this, we introduce CO-Bench, a benchmark suite featuring 36 real-world CO problems drawn from a broad range of domains and complexity levels. CO-Bench includes structured problem formulations and curated data to support rigorous investigation of LLM agents. We evaluate multiple agentic frameworks against established human-designed algorithms, revealing the strengths and limitations of existing LLM agents and identifying promising directions for future research. CO-Bench is publicly available at https://github.com/sunnweiwei/CO-Bench.

Shanda Li, Tanya Marwah, Junhong Shen et al.

Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). Leveraging advanced inference-time algorithms and scaling strategies, CodePDE unlocks critical capacities of LLM for PDE solving: reasoning, debugging, selfrefinement, and test-time scaling -- all without task-specific tuning. CodePDE achieves superhuman performance across a range of representative PDE problems. We also present a systematic empirical analysis of LLM generated solvers, analyzing their accuracy, efficiency, and numerical scheme choices. Our findings highlight the promise and the current limitations of LLMs in PDE solving, offering a new perspective on solver design and opportunities for future model development. Our code is available at https://github.com/LithiumDA/CodePDE.

Sijie Li, Shanda Li, Haowei Lin et al.

Scaling laws are used to plan multi-million-dollar training runs, but fitting those laws can itself cost millions. In modern large-scale workflows, assembling a sufficiently informative set of pilot experiments is already a major budget-allocation problem rather than a routine preprocessing step. We formulate scaling-law fitting as budget-aware sequential experimental design: given a finite pool of runnable experiments with heterogeneous costs, choose which runs to execute so as to maximize extrapolation accuracy in a high-cost target region. We then propose an uncertainty-aware method for sequentially allocating experimental budget toward the runs most useful for target-region extrapolation. Across a diverse benchmark of scaling-law tasks, our method consistently outperforms classical design-based baselines, and often approaches the performance of fitting on the full experimental set while using only about 10% of the total training budget. Our code is available at https://github.com/PlanarG/active-sl.

Shengyu Feng, Weiwei Sun, Shanda Li et al.

Machine learning (ML) has demonstrated considerable potential in supporting model design and optimization for combinatorial optimization (CO) problems. However, much of the progress to date has been evaluated on small-scale, synthetic datasets, raising concerns about the practical effectiveness of ML-based solvers in real-world, large-scale CO scenarios. Additionally, many existing CO benchmarks lack sufficient training data, limiting their utility for evaluating data-driven approaches. To address these limitations, we introduce FrontierCO, a comprehensive benchmark that covers eight canonical CO problem types and evaluates 16 representative ML-based solvers--including graph neural networks and large language model (LLM) agents. FrontierCO features challenging instances drawn from industrial applications and frontier CO research, offering both realistic problem difficulty and abundant training data. Our empirical results provide critical insights into the strengths and limitations of current ML methods, helping to guide more robust and practically relevant advances at the intersection of machine learning and combinatorial optimization. Our data is available at https://huggingface.co/datasets/CO-Bench/FrontierCO.

Rui-Jie Zhu, Zixuan Wang, Kai Hua et al. · princeton

Modern LLMs are trained to "think" primarily via explicit text generation, such as chain-of-thought (CoT), which defers reasoning to post-training and under-leverages pre-training data. We present and open-source Ouro, named after the recursive Ouroboros, a family of pre-trained Looped Language Models (LoopLM) that instead build reasoning into the pre-training phase through (i) iterative computation in latent space, (ii) an entropy-regularized objective for learned depth allocation, and (iii) scaling to 7.7T tokens. Ouro 1.4B and 2.6B models enjoy superior performance that match the results of up to 12B SOTA LLMs across a wide range of benchmarks. Through controlled experiments, we show this advantage stems not from increased knowledge capacity, but from superior knowledge manipulation capabilities. We also show that LoopLM yields reasoning traces more aligned with final outputs than explicit CoT. We hope our results show the potential of LoopLM as a novel scaling direction in the reasoning era. Our model is available here: http://ouro-llm.github.io.

Sijie Li, Weiwei Sun, Shanda Li et al.

Large language model-based machine learning (ML) agents have shown great promise in automating ML research. However, existing agents typically operate in isolation on a given research problem, without engaging with the broader research community, where human researchers often gain insights and contribute by sharing knowledge. To bridge this gap, we introduce MLE-Live, a live evaluation framework designed to assess an agent's ability to communicate with and leverage collective knowledge from a simulated Kaggle research community. Building on this framework, we propose CoMind, a novel agent that excels at exchanging insights and developing novel solutions within a community context. CoMind achieves state-of-the-art performance on MLE-Live and outperforms 79.2% human competitors on average across four ongoing Kaggle competitions. Our code is released at https://github.com/comind-ml/CoMind.

Di He, Shanda Li, Wenlei Shi et al.

Physics-Informed Neural Network (PINN) has become a commonly used machine learning approach to solve partial differential equations (PDE). But, facing high-dimensional secondorder PDE problems, PINN will suffer from severe scalability issues since its loss includes second-order derivatives, the computational cost of which will grow along with the dimension during stacked back-propagation. In this work, we develop a novel approach that can significantly accelerate the training of Physics-Informed Neural Networks. In particular, we parameterize the PDE solution by the Gaussian smoothed model and show that, derived from Stein's Identity, the second-order derivatives can be efficiently calculated without back-propagation. We further discuss the model capacity and provide variance reduction methods to address key limitations in the derivative estimation. Experimental results show that our proposed method can achieve competitive error compared to standard PINN training but is significantly faster. Our code is released at https://github.com/LithiumDA/PINN-without-Stacked-BP.

Haowei Lin, Shanda Li, Haotian Ye et al.

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly efficient technique for steering generative models toward flexible outcomes, training-free guidance has gained increasing attention in diffusion models. However, existing methods only handle data in continuous spaces, while many scientific applications involve both continuous and discrete data (referred to as multimodality). Another emerging trend is the growing use of the simple and general flow matching framework in building generative foundation models, where guided generation remains under-explored. To address this, we introduce TFG-Flow, a novel training-free guidance method for multimodal generative flow. TFG-Flow addresses the curse-of-dimensionality while maintaining the property of unbiased sampling in guiding discrete variables. We validate TFG-Flow on four molecular design tasks and show that TFG-Flow has great potential in drug design by generating molecules with desired properties.

Baihe Huang, Shanda Li, Tianhao Wu et al.

Test-time scaling paradigms have significantly advanced the capabilities of large language models (LLMs) on complex tasks. Despite their empirical success, theoretical understanding of the sample efficiency of various test-time strategies -- such as self-consistency, best-of-$n$, and self-correction -- remains limited. In this work, we first establish a separation result between two repeated sampling strategies: self-consistency requires $Θ(1/Δ^2)$ samples to produce the correct answer, while best-of-$n$ only needs $Θ(1/Δ)$, where $Δ< 1$ denotes the probability gap between the correct and second most likely answers. Next, we present an expressiveness result for the self-correction approach with verifier feedback: it enables Transformers to simulate online learning over a pool of experts at test time. Therefore, a single Transformer architecture can provably solve multiple tasks without prior knowledge of the specific task associated with a user query, extending the representation theory of Transformers from single-task to multi-task settings. Finally, we empirically validate our theoretical results, demonstrating the practical effectiveness of self-correction methods.

Shanda Li, Shinjae Yoo, Yiming Yang

Fourier Neural Operators (FNOs) offer a principled approach for solving complex partial differential equations (PDEs). However, scaling them to handle more complex PDEs requires increasing the number of Fourier modes, which significantly expands the number of model parameters and makes hyperparameter tuning computationally impractical. To address this, we introduce $μ$Transfer-FNO, a zero-shot hyperparameter transfer technique that enables optimal configurations, tuned on smaller FNOs, to be directly applied to billion-parameter FNOs without additional tuning. Building on the Maximal Update Parametrization ($μ$P) framework, we mathematically derive a parametrization scheme that facilitates the transfer of optimal hyperparameters across models with different numbers of Fourier modes in FNOs, which is validated through extensive experiments on various PDEs. Our empirical study shows that Transfer-FNO reduces computational cost for tuning hyperparameters on large FNOs while maintaining or improving accuracy.

Shanda Li, Xiangning Chen, Di He et al.

Several recent studies have demonstrated that attention-based networks, such as Vision Transformer (ViT), can outperform Convolutional Neural Networks (CNNs) on several computer vision tasks without using convolutional layers. This naturally leads to the following questions: Can a self-attention layer of ViT express any convolution operation? In this work, we prove that a single ViT layer with image patches as the input can perform any convolution operation constructively, where the multi-head attention mechanism and the relative positional encoding play essential roles. We further provide a lower bound on the number of heads for Vision Transformers to express CNNs. Corresponding with our analysis, experimental results show that the construction in our proof can help inject convolutional bias into Transformers and significantly improve the performance of ViT in low data regimes.

Shengjie Luo, Shanda Li, Tianle Cai et al.

The attention module, which is a crucial component in Transformer, cannot scale efficiently to long sequences due to its quadratic complexity. Many works focus on approximating the dot-then-exponentiate softmax function in the original attention, leading to sub-quadratic or even linear-complexity Transformer architectures. However, we show that these methods cannot be applied to more powerful attention modules that go beyond the dot-then-exponentiate style, e.g., Transformers with relative positional encoding (RPE). Since in many state-of-the-art models, relative positional encoding is used as default, designing efficient Transformers that can incorporate RPE is appealing. In this paper, we propose a novel way to accelerate attention calculation for Transformers with RPE on top of the kernelized attention. Based upon the observation that relative positional encoding forms a Toeplitz matrix, we mathematically show that kernelized attention with RPE can be calculated efficiently using Fast Fourier Transform (FFT). With FFT, our method achieves $\mathcal{O}(n\log n)$ time complexity. Interestingly, we further demonstrate that properly using relative positional encoding can mitigate the training instability problem of vanilla kernelized attention. On a wide range of tasks, we empirically show that our models can be trained from scratch without any optimization issues. The learned model performs better than many efficient Transformer variants and is faster than standard Transformer in the long-sequence regime.