Jiaxiang Li

Shuche Wang, Fengzhuo Zhang, Jiaxiang Li et al.

Muon improves training efficiency over Adam in large language-model training by about two times, but the local geometric source of this advantage remains unclear. Our work takes a first step toward demystifying Muon's superiority over Adam from a curvature perspective. First, we apply a second-order Taylor approximation to the training landscape and show that Muon achieves a larger one-step loss decrease than Adam at matched validation loss. The two optimizers have comparable first-order gains, but Muon consistently incurs a smaller second-order curvature penalty. Second, we decompose this curvature penalty into the squared update norm and Normalized Directional Sharpness (NDS). We find that Muon and Adam have comparable update norms, so Muon's smaller curvature penalty is driven by lower NDS, not update scale. Third, we study how training data and model structure shape Muon's NDS advantage. Using Zipf-Probabilistic Context-Free Grammar (PCFG) data with controlled imbalance, we show that data imbalance amplifies Muon's NDS advantage over Adam. A within-/cross-layer decomposition further shows that, in the middle and late stages of training, Muon's lower NDS is mainly sustained by smaller within-layer curvature. Beyond empirical evidence, we analyze stylized quadratic problems with heterogeneous curvature and gradient alignment toward high-curvature modes. We prove that Muon attains a smaller average NDS than GD by balancing update energy across curvature groups; when curvature heterogeneity is sufficiently strong, this also yields lower local quadratic loss after the same number of steps.

Jiaxiang Li, Shiqian Ma, Tejes Srivastava

We consider a class of Riemannian optimization problems where the objective is the sum of a smooth function and a nonsmooth function, considered in the ambient space. This class of problems finds important applications in machine learning and statistics such as the sparse principal component analysis, sparse spectral clustering, and orthogonal dictionary learning. We propose a Riemannian alternating direction method of multipliers (ADMM) to solve this class of problems. Our algorithm adopts easily computable steps in each iteration. The iteration complexity of the proposed algorithm for obtaining an $ε$-stationary point is analyzed under mild assumptions. Existing ADMM for solving nonconvex problems either does not allow nonconvex constraint set, or does not allow nonsmooth objective function. Our algorithm is the first ADMM type algorithm that minimizes a nonsmooth objective over manifold -- a particular nonconvex set. Numerical experiments are conducted to demonstrate the advantage of the proposed method.

Jiaxiang Li, Shiqian Ma

Federated learning (FL) has found many important applications in smart-phone-APP based machine learning applications. Although many algorithms have been studied for FL, to the best of our knowledge, algorithms for FL with nonconvex constraints have not been studied. This paper studies FL over Riemannian manifolds, which finds important applications such as federated PCA and federated kPCA. We propose a Riemannian federated SVRG (RFedSVRG) method to solve federated optimization over Riemannian manifolds. We analyze its convergence rate under different scenarios. Numerical experiments are conducted to compare RFedSVRG with the Riemannian counterparts of FedAvg and FedProx. We observed from the numerical experiments that the advantages of RFedSVRG are significant.

Jiaxiang Li, Krishnakumar Balasubramanian, Shiqian Ma

We present Zeroth-order Riemannian Averaging Stochastic Approximation (\texttt{Zo-RASA}) algorithms for stochastic optimization on Riemannian manifolds. We show that \texttt{Zo-RASA} achieves optimal sample complexities for generating $ε$-approximation first-order stationary solutions using only one-sample or constant-order batches in each iteration. Our approach employs Riemannian moving-average stochastic gradient estimators, and a novel Riemannian-Lyapunov analysis technique for convergence analysis. We improve the algorithm's practicality by using retractions and vector transport, instead of exponential mappings and parallel transports, thereby reducing per-iteration complexity. Additionally, we introduce a novel geometric condition, satisfied by manifolds with bounded second fundamental form, which enables new error bounds for approximating parallel transport with vector transport.

Jiaxiang Li, Yumao Liu, Ke Ma

Vision-Language Models (VLMs) provide a promising foundation for autonomous driving planning, yet bridging semantic reasoning and precise 3D spatial forecasting remains a critical challenge. Existing representation strategies generally follow two paths: text-aligned methods flatten continuous spatial states into symbols, which compromises geometric structure and induces "spatial hallucinations"; dense visual methods preserve spatial topology but overwhelm standard tokenizers with redundant background textures, leading to "representation interference". To address these limitations, we introduce TPS-Drive, a novel framework centered on Task-Guided Representation Purification that empowers VLMs to Think in Purified Space. At its core, an Agent-Centric Tokenizer utilizes a task-guided vector quantization mechanism supervised by a frozen 3D detection head, which explicitly reallocates limited codebook capacity from pervasive static backgrounds to critical dynamic agents and effectively isolates spatial redundancy. Leveraging this purified spatial vocabulary, TPS-Drive employs a decoupled reasoning pipeline that sequentially performs scene understanding, future forecasting, and action generation. The framework is optimized via a progressive three-stage training paradigm, culminating in reward-driven refinement that surpasses pure imitation learning. Extensive experiments validate our approach: TPS-Drive achieves accurate agent spatial state forecasting and reduces collision rates in open-loop nuScenes evaluations, while establishing new safety records on the rigorous closed-loop NAVSIMv1 and NAVSIMv2 benchmarks.

Yihua Zhang, Pingzhi Li, Junyuan Hong et al.

In the evolving landscape of natural language processing (NLP), fine-tuning pre-trained Large Language Models (LLMs) with first-order (FO) optimizers like SGD and Adam has become standard. Yet, as LLMs grow {in size}, the substantial memory overhead from back-propagation (BP) for FO gradient computation presents a significant challenge. Addressing this issue is crucial, especially for applications like on-device training where memory efficiency is paramount. This paper proposes a shift towards BP-free, zeroth-order (ZO) optimization as a solution for reducing memory costs during LLM fine-tuning, building on the initial concept introduced by MeZO. Unlike traditional ZO-SGD methods, our work expands the exploration to a wider array of ZO optimization techniques, through a comprehensive, first-of-its-kind benchmarking study across five LLM families (Roberta, OPT, LLaMA, Vicuna, Mistral), three task complexities, and five fine-tuning schemes. Our study unveils previously overlooked optimization principles, highlighting the importance of task alignment, the role of the forward gradient method, and the balance between algorithm complexity and fine-tuning performance. We further introduce novel enhancements to ZO optimization, including block-wise descent, hybrid training, and gradient sparsity. Our study offers a promising direction for achieving further memory-efficient LLM fine-tuning. Codes to reproduce all our experiments are at https://github.com/ZO-Bench/ZO-LLM .

Jiaxiang Li, Zongtan Zhou, Zhen Tan et al.

Reconstructing high-quality 3D scenes from low-resolution multi-view images remains challenging for 3D Gaussian Splatting (3DGS), because insufficient high-frequency observations often lead to blurred textures, weak boundaries, and view-inconsistent details. Existing approaches either apply super-resolution guidance uniformly or localize enhancement regions based mainly on geometric sampling. However, they typically do not distinguish between two fundamentally different questions: where additional detail is needed, and whether the corresponding candidate high-frequency content is reliable enough to be internalized into a multi-view consistent 3D representation. In this paper, we propose a reliability-aware frequency modeling framework for low-resolution 3DGS reconstruction. The framework first estimates a geometry-guided detail-demand prior to locate regions that are likely under-detailed under low-resolution supervision. It then computes a frequency-aware reliability map to determine whether candidate high-frequency details are structurally supported, spectrally unresolved, and cross-view stable. Combining these signals yields a detail-injection map that guides where super-resolved details should be introduced during optimization. Based on this map, we design a unified optimization scheme comprising spatially selective supervision, coarse-to-fine frequency regularization, and reliability-aware Gaussian densification. This scheme controls where reliable details are injected, when high-frequency supervision is activated, and how unresolved yet reliable details are internalized into the Gaussian representation. Experiments on multiple benchmarks show improved fidelity and perceptual quality while suppressing unstable or view-inconsistent details.

Wei Huang, Jiaxiang Li, Shuming Jiao et al.

Single-pixel imaging (SPI) is a novel optical imaging technique by replacing the pixelated sensor array in a conventional camera with a single-pixel detector. In previous works, SPI is usually used for capturing object images or performing image processing tasks. In this work, we propose a SPI scheme for processing other types of data in addition to images. An Ising machine model is implemented optically with SPI for solving combinational optimization problems including number partition and graph maximum cut. Simulated and experimental results show that our proposed scheme can optimize the Hamiltonian function with evolutionary illumination patterns.

Shuming Jiao, Jiaxiang Li, Wei Huang et al.

Single-pixel imaging (SPI) is a novel optical imaging technique by replacing a two-dimensional pixelated sensor with a single-pixel detector and pattern illuminations. SPI have been extensively used for various tasks related to image acquisition and processing. In this work, a novel non-image-based task of playing Tic-Tac-Toe games interactively is merged into the framework of SPI. An optoelectronic artificial intelligent (AI) player with minimal digital computation can detect the game states, generate optimal moves and display output results mainly by pattern illumination and single-pixel detection. Simulated and experimental results demonstrate the feasibility of proposed scheme and its unbeatable performance against human players.

Kang An, Jiaxiang Li, Donald Goldfarb et al.

The empirical success of large language model (LLM) pre-training relies heavily on heuristic stabilization techniques, such as explicit normalization layers and weight decay. While recent constrained optimization approaches that explicitly restrict weights may improve numerical stability and performance, the mechanism and motivation for adding constraints still remain elusive. This paper systematically demystifies the role of explicit manifold constraints in LLM pre-training. By introducing the Msign-Aligned Constrained Riemannian Optimizer (MACRO)-a provably convergent, single-loop optimization framework-our study disentangles weight regularization heuristics from interacting mechanisms like RMS normalization and decoupled weight decay. Theoretical analyses and comprehensive empirical evaluations reveal that manifold constraints independently bound forward activation scales and enforce stable rotational equilibrium, thereby subsuming the roles of these heuristic mechanisms. Evaluations on large-scale LLM architectures demonstrate that MACRO achieves highly competitive performance while rigorously preserving the theoretical guarantees of exact Riemannian optimization.

Huilin Yin, Jiaxiang Li, Pengju Zhen et al.

Trajectory prediction is critical for the safe planning and navigation of automated vehicles. The trajectory prediction models based on the neural networks are vulnerable to adversarial attacks. Previous attack methods have achieved high attack success rates but overlook the adaptability to realistic scenarios and the concealment of the deceits. To address this problem, we propose a speed-adaptive stealthy adversarial attack method named SA-Attack. This method searches the sensitive region of trajectory prediction models and generates the adversarial trajectories by using the vehicle-following method and incorporating information about forthcoming trajectories. Our method has the ability to adapt to different speed scenarios by reconstructing the trajectory from scratch. Fusing future trajectory trends and curvature constraints can guarantee the smoothness of adversarial trajectories, further ensuring the stealthiness of attacks. The empirical study on the datasets of nuScenes and Apolloscape demonstrates the attack performance of our proposed method. Finally, we also demonstrate the adaptability and stealthiness of SA-Attack for different speed scenarios. Our code is available at the repository: https://github.com/eclipse-bot/SA-Attack.

Jiaxiang Li, Jun Yan, Daniel Watzenig et al.

Trajectory prediction systems are critical for autonomous vehicle safety, yet remain vulnerable to adversarial attacks that can cause catastrophic traffic behavior misinterpretations. Existing attack methods require white-box access with gradient information and rely on rigid physical constraints, limiting real-world applicability. We propose DTP-Attack, a decision-based black-box adversarial attack framework tailored for trajectory prediction systems. Our method operates exclusively on binary decision outputs without requiring model internals or gradients, making it practical for real-world scenarios. DTP-Attack employs a novel boundary walking algorithm that navigates adversarial regions without fixed constraints, naturally maintaining trajectory realism through proximity preservation. Unlike existing approaches, our method supports both intention misclassification attacks and prediction accuracy degradation. Extensive evaluation on nuScenes and Apolloscape datasets across state-of-the-art models including Trajectron++ and Grip++ demonstrates superior performance. DTP-Attack achieves 41 - 81% attack success rates for intention misclassification attacks that manipulate perceived driving maneuvers with perturbations below 0.45 m, and increases prediction errors by 1.9 - 4.2 for accuracy degradation. Our method consistently outperforms existing black-box approaches while maintaining high controllability and reliability across diverse scenarios. These results reveal fundamental vulnerabilities in current trajectory prediction systems, highlighting urgent needs for robust defenses in safety-critical autonomous driving applications.

Yumao Liu, Tao Liu, Xiangyu Li et al.

End to end (E2E) autonomous driving trajectory prediction is often trained with camera frames sampled at the highest available temporal frequency, assuming that denser sampling improves performance. We question this assumption by treating temporal sampling frequency as an explicit training set design variable. Starting from high frequency E2E driving datasets, we construct frequency sweep training sets by temporally subsampling camera frames along each trajectory. For each model dataset pair, we train and evaluate the same model under a fixed protocol, so the frequency response reflects how prediction performance changes with sampling frequency. We analyze this response from a capacity aware perspective. Sparse sampling may miss driving relevant cues, while dense sampling may add redundant visual content and off manifold noise. For finite capacity models, this can create a driving irrelevant capacity burden. We evaluate three smaller E2E models and a larger VLA style AutoVLA model on Waymo, nuScenes, and PAVE. Results show model and dataset dependent frequency responses. Smaller E2E models often show non monotonic or near plateau trends and achieve their best 3 second ADE at lower or intermediate frequencies. In contrast, AutoVLA achieves its best 3 second ADE and FDE at the highest evaluated frequency on all three datasets. Iteration matched controls suggest that the advantage of lower or intermediate frequencies for smaller models is not explained only by unequal training update counts. These findings show that temporal sampling frequency should be reported and tuned, rather than fixed to the highest available value.

Zhiyao Zhang, Myeung Suk Oh, Zhen Qin et al.

In recent years, bilevel optimization (BLO) has attracted significant attention for its broad applications in machine learning. However, most existing works on BLO remain confined to the single-task setting and rely on the lower-level strong convexity assumption, which significantly restricts their applicability to modern machine learning problems of growing complexity. In this paper, we make the first attempt to extend BLO to the multi-task setting under a relaxed lower-level general convexity (LLGC) assumption. To this end, we reformulate the multi-task bilevel learning (MTBL) problem with LLGC into an equality constrained multi-objective optimization (ECMO) problem. However, ECMO itself is a new problem that has not yet been studied in the literature. To address this gap, we first establish a new Karush-Kuhn-Tucker (KKT)-based Pareto stationarity as the convergence criterion for ECMO algorithm design. Based on this foundation, we propose a weighted Chebyshev (WC)-penalty algorithm that achieves a finite-time convergence rate of $O(ST^{-\frac{1}{2})$ to KKT-based Pareto stationarity in both deterministic and stochastic settings, where $S$ denotes the number of objectives, and $T$ is the total iterations. Moreover, by varying the preference vector over the $S$-dimensional simplex, our WC-penalty method systematically explores the Pareto front. Finally, solutions to the ECMO problem translate directly into solutions for the original MTBL problem, thereby closing the loop between these two foundational optimization frameworks.

Athanasios Glentis, Jiaxiang Li, Andi Han et al.

Training large language models (LLMs) typically relies on adaptive optimizers such as Adam, which require significant memory to maintain first- and second-moment matrices, known as optimizer states. While recent works such as GaLore, Fira, and APOLLO have proposed state-compressed variants to reduce memory consumption, a fundamental question remains: What is the minimal amount of optimizer state that is truly necessary to retain state-of-the-art performance in LLM pretraining? In this work, we systematically investigate this question using a bottom-up approach. We find that two memory- and compute-efficient optimization techniques are particularly effective: (1) column-wise gradient normalization significantly boosts the performance of plain SGD without requiring momentum; and (2) adding first-order momentum only to the output layer - where gradient variance is highest - yields performance competitive with fully adaptive methods such as Muon. Based on these insights, we propose SCALE (Stochastic Column-normalized Last-layer Momentum), a new optimizer that combines column-normalized SGD with last-layer momentum, where column normalization refers to normalizing the gradient along the output dimension. Across multiple LLaMA models (60M-1B), SCALE matches or exceeds the performance of Adam while using only 35-45% of the total memory. It also consistently outperforms memory-efficient optimizers such as GaLore, Fira, and APOLLO, making it a strong candidate for large-scale pretraining under memory constraints. For the LLaMA 7B model, SCALE outperforms the state-of-the-art method APOLLO in terms of both perplexity and memory consumption. In addition, our method serves as a minimalist baseline for more sophisticated optimizer design.

Shuche Wang, Fengzhuo Zhang, Jiaxiang Li et al.

The Muon optimizer is consistently faster than Adam in training Large Language Models (LLMs), yet the mechanism underlying its success remains unclear. This paper demystifies this mechanism through the lens of associative memory. By ablating the transformer components optimized by Muon, we reveal that the associative memory parameters of LLMs, namely the Value and Output (VO) attention weights and Feed-Forward Networks (FFNs), are the primary contributors to Muon's superiority. Motivated by this associative memory view, we then explain Muon's superiority on real-world corpora, which are intrinsically heavy-tailed: a few classes (tail classes) appear far less frequently than others. The superiority is explained through two key properties: (i) its update rule consistently yields a more isotropic singular spectrum than Adam; and as a result, (ii) on heavy-tailed data, it optimizes tail classes more effectively than Adam. Beyond empirical evidence, we theoretically confirm these findings by analyzing a one-layer associative memory model under class-imbalanced data. We prove that Muon consistently achieves balanced learning across classes regardless of feature embeddings, whereas Adam can induce large disparities in learning errors depending on embedding properties. In summary, our empirical observations and theoretical analyses reveal Muon's core advantage: its update rule aligns with the outer-product structure of linear associative memories, enabling more balanced and effective learning of tail classes in heavy-tailed distributions than Adam.

Huilin Yin, Yangwenhui Xu, Jiaxiang Li et al.

Multi-agent trajectory prediction at signalized intersections is crucial for developing efficient intelligent transportation systems and safe autonomous driving systems. Due to the complexity of intersection scenarios and the limitations of single-vehicle perception, the performance of vehicle-centric prediction methods has reached a plateau. In this paper, we introduce an Infrastructure-to-Everything (I2X) collaborative prediction scheme. In this scheme, roadside units (RSUs) independently forecast the future trajectories of all vehicles and transmit these predictions unidirectionally to subscribing vehicles. Building on this scheme, we propose I2XTraj, a dedicated infrastructure-based trajectory prediction model. I2XTraj leverages real-time traffic signal states, prior maneuver strategy knowledge, and multi-agent interactions to generate accurate, joint multi-modal trajectory prediction. First, a continuous signal-informed mechanism is proposed to adaptively process real-time traffic signals to guide trajectory proposal generation under varied intersection configurations. Second, a driving strategy awareness mechanism estimates the joint distribution of maneuver strategies by integrating spatial priors of intersection areas with dynamic vehicle states, enabling coverage of the full set of feasible maneuvers. Third, a spatial-temporal-mode attention network models multi-agent interactions to refine and adjust joint trajectory outputs.Finally, I2XTraj is evaluated on two real-world datasets of signalized intersections, the V2X-Seq and the SinD drone dataset. In both single-infrastructure and online collaborative scenarios, our model outperforms state-of-the-art methods by over 30\% on V2X-Seq and 15\% on SinD, demonstrating strong generalizability and robustness.

Hongye Wang, Zhaoye Pan, Chang He et al.

Federated learning (FL) has emerged as a powerful paradigm for collaborative model training across distributed clients while preserving data privacy. However, existing FL algorithms predominantly focus on unconstrained optimization problems with exact gradient information, limiting its applicability in scenarios where only noisy function evaluations are accessible or where model parameters are constrained. To address these challenges, we propose a novel zeroth-order projection-based algorithm on Riemannian manifolds for FL. By leveraging the projection operator, we introduce a computationally efficient zeroth-order Riemannian gradient estimator. Unlike existing estimators, ours requires only a simple Euclidean random perturbation, eliminating the need to sample random vectors in the tangent space, thus reducing computational cost. Theoretically, we first prove the approximation properties of the estimator and then establish the sublinear convergence of the proposed algorithm, matching the rate of its first-order counterpart. Numerically, we first assess the efficiency of our estimator using kernel principal component analysis. Furthermore, we apply the proposed algorithm to two real-world scenarios: zeroth-order attacks on deep neural networks and low-rank neural network training to validate the theoretical findings.

Athanasios Glentis, Jiaxiang Li, Qiulin Shang et al.

Fueled by their remarkable ability to tackle diverse tasks across multiple domains, large language models (LLMs) have grown at an unprecedented rate, with some recent models containing trillions of parameters. This growth is accompanied by substantial computational challenges, particularly regarding the memory and compute resources required for training and fine-tuning. Numerous approaches have been explored to address these issues, such as LoRA. While these methods are effective for fine-tuning, their application to pre-training is significantly more challenging due to the need to learn vast datasets. Motivated by this issue, we aim to address the following questions: Can parameter- or memory-efficient methods enhance pre-training efficiency while achieving performance comparable to full-model training? How can the performance gap be narrowed? To this end, the contributions of this work are the following. (1) We begin by conducting a comprehensive survey that summarizes state-of-the-art methods for efficient pre-training. (2) We perform a benchmark evaluation of several representative memory efficient pre-training approaches to comprehensively evaluate their performance across model sizes. We observe that with a proper choice of optimizer and hyperparameters, full-rank training delivers the best performance, as expected. We also notice that incorporating high-rank updates in low-rank approaches is the key to improving their performance. (3) Finally, we propose two practical techniques, namely weight refactorization and momentum reset, to enhance the performance of efficient pre-training methods. We observe that applying these techniques to the low-rank method (on a 1B model) can achieve a lower perplexity than popular memory efficient algorithms such as GaLore and Fira, while simultaneously using about 25% less memory.

Bingqing Song, Jiaxiang Li, Rong Wang et al.

Pre-trained large language models have demonstrated a strong ability to learn from context, known as in-context learning (ICL). Despite a surge of recent applications that leverage such capabilities, it is by no means clear, at least theoretically, how the ICL capabilities arise, and in particular, what is the precise role played by key factors such as pre-training procedure as well as context construction. In this work, we propose a new framework to analyze the ICL performance, for a class of realistic settings, which includes network architectures, data encoding, data generation, and prompt construction process. As a first step, we construct a simple example with a one-layer transformer, and show an interesting result, namely when the pre-train data distribution is different from the query task distribution, a properly constructed context can shift the output distribution towards the query task distribution, in a quantifiable manner, leading to accurate prediction on the query topic. We then extend the findings in the previous step to a more general case, and derive the precise relationship between ICL performance, context length and the KL divergence between pre-train and query task distribution. Finally, we provide experiments to validate our theoretical results.

Chenliang Li, Junyu Leng, Jiaxiang Li et al.

Robust reinforcement learning (Robust RL) seeks to handle epistemic uncertainty in environment dynamics, but existing approaches often rely on nested min--max optimization, which is computationally expensive and yields overly conservative policies. We propose \textbf{Adaptive Rank Representation (AdaRL)}, a bi-level optimization framework that improves robustness by aligning policy complexity with the intrinsic dimension of the task. At the lower level, AdaRL performs policy optimization under fixed-rank constraints with dynamics sampled from a Wasserstein ball around a centroid model. At the upper level, it adaptively adjusts the rank to balance the bias--variance trade-off, projecting policy parameters onto a low-rank manifold. This design avoids solving adversarial worst-case dynamics while ensuring robustness without over-parameterization. Empirical results on MuJoCo continuous control benchmarks demonstrate that AdaRL not only consistently outperforms fixed-rank baselines (e.g., SAC) and state-of-the-art robust RL methods (e.g., RNAC, Parseval), but also converges toward the intrinsic rank of the underlying tasks. These results highlight that adaptive low-rank policy representations provide an efficient and principled alternative for robust RL under model uncertainty.

Xinnan Zhang, Chenliang Li, Siliang Zeng et al.

Aligning large language models (LLMs) with human preferences usually requires fine-tuning methods such as RLHF and DPO. These methods directly optimize the model parameters, so they cannot be used in test-time to improve model performance, nor are they applicable when the model weights are not accessible. In contrast, test-time methods sidestep weight updates by leveraging reward functions to guide and improve output quality. However, they incur high inference costs, and their one-shot guidance is often based on imperfect reward or value functions, leading to suboptimal outputs. In this work, we present a method named Iterative Reweight-then-Optimize (IRO), a reinforcement learning (RL) framework that performs RL-style alignment of the (frozen) base model without touching its parameters. During training, each iteration (i) samples candidates from the base model, (ii) resamples using current value functions, and (iii) trains a new lightweight value function that guides the next decoding pass. At test time, the value functions are used to guide the base model generation via a search-based optimization process. Notably, users can apply IRO to align a model on their own dataset, similar to OpenAI's reinforcement fine-tuning (RFT), but without requiring access to the model weights.

Jiaxiang Li, Junwei Feng, Jie Luo et al.

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges persist in ensuring robust generalization to unknown structures and minimizing the requirement for substantial expert knowledge and time-consuming manual interventions. Here, we propose an automated crystal structure prediction framework built upon the attention-coupled neural networks potential to address these limitations. The generalizability of the potential is achieved by sampling regions across the local minima of the potential energy surface, where the self-evolving pipeline autonomously refines the potential iteratively while minimizing human intervention. The workflow is validated on Mg-Ca-H ternary and Be-P-N-O quaternary systems by exploring nearly 10 million configurations, demonstrating substantial speedup compared to first-principles calculations. These results underscore the effectiveness of our approach in accelerating the exploration and discovery of complex multi-component functional materials.

Chenliang Li, Siliang Zeng, Zeyi Liao et al.

Aligning human preference and value is an important requirement for building contemporary foundation models and embodied AI. However, popular approaches such as reinforcement learning with human feedback (RLHF) break down the task into successive stages, such as supervised fine-tuning (SFT), reward modeling (RM), and reinforcement learning (RL), each performing one specific learning task. Such a sequential approach results in serious issues such as significant under-utilization of data and distribution mismatch between the learned reward model and generated policy, which eventually lead to poor alignment performance. We develop a single stage approach named Alignment with Integrated Human Feedback (AIHF), capable of integrating both human preference and demonstration to train reward models and the policy. The proposed approach admits a suite of efficient algorithms, which can easily reduce to, and leverage, popular alignment algorithms such as RLHF and Directly Policy Optimization (DPO), and only requires minor changes to the existing alignment pipelines. We demonstrate the efficiency of the proposed solutions with extensive experiments involving alignment problems in LLMs and robotic control problems in MuJoCo. We observe that the proposed solutions outperform the existing alignment algorithms such as RLHF and DPO by large margins, especially when the amount of high-quality preference data is relatively limited.

Andi Han, Jiaxiang Li, Wei Huang et al.

Large language models (LLMs) have shown impressive capabilities across various tasks. However, training LLMs from scratch requires significant computational power and extensive memory capacity. Recent studies have explored low-rank structures on weights for efficient fine-tuning in terms of parameters and memory, either through low-rank adaptation or factorization. While effective for fine-tuning, low-rank structures are generally less suitable for pretraining because they restrict parameters to a low-dimensional subspace. In this work, we propose to parameterize the weights as a sum of low-rank and sparse matrices for pretraining, which we call SLTrain. The low-rank component is learned via matrix factorization, while for the sparse component, we employ a simple strategy of uniformly selecting the sparsity support at random and learning only the non-zero entries with the fixed support. While being simple, the random fixed-support sparse learning strategy significantly enhances pretraining when combined with low-rank learning. Our results show that SLTrain adds minimal extra parameters and memory costs compared to pretraining with low-rank parameterization, yet achieves substantially better performance, which is comparable to full-rank training. Remarkably, when combined with quantization and per-layer updates, SLTrain can reduce memory requirements by up to 73% when pretraining the LLaMA 7B model.

Jiaxiang Li, Krishnakumar Balasubramanian, Shiqian Ma

We consider stochastic zeroth-order optimization over Riemannian submanifolds embedded in Euclidean space, where the task is to solve Riemannian optimization problem with only noisy objective function evaluations. Towards this, our main contribution is to propose estimators of the Riemannian gradient and Hessian from noisy objective function evaluations, based on a Riemannian version of the Gaussian smoothing technique. The proposed estimators overcome the difficulty of the non-linearity of the manifold constraint and the issues that arise in using Euclidean Gaussian smoothing techniques when the function is defined only over the manifold. We use the proposed estimators to solve Riemannian optimization problems in the following settings for the objective function: (i) stochastic and gradient-Lipschitz (in both nonconvex and geodesic convex settings), (ii) sum of gradient-Lipschitz and non-smooth functions, and (iii) Hessian-Lipschitz. For these settings, we analyze the oracle complexity of our algorithms to obtain appropriately defined notions of $ε$-stationary point or $ε$-approximate local minimizer. Notably, our complexities are independent of the dimension of the ambient Euclidean space and depend only on the intrinsic dimension of the manifold under consideration. We demonstrate the applicability of our algorithms by simulation results and real-world applications on black-box stiffness control for robotics and black-box attacks to neural networks.