arXiv subjects

Tong Xie

Publications and source records attributed to Tong Xie.

At least 37 records · Page 2Linked to original sources

arXiv2026

CREATE: Cross-Layer Resilience Characterization and Optimization for Efficient yet Reliable Embodied AI Systems

Embodied Artificial Intelligence (AI) has recently attracted significant attention as it bridges AI with the physical world. Modern embodied AI systems often combine a Large Language Model (LLM)-based planner for high-level task planning and a reinforcement learning (RL)-based controller for low-level action generation, enabling embodied agents to tackle complex tasks in real-world environments. However, deploying embodied agents remains challenging due to their high computation requirements, especially for battery-powered local devices. Although techniques like lowering operating voltage can improve energy efficiency, they can introduce bit errors and result in task failures. In this work, we propose CREATE, a general design principle that leverages heterogeneous resilience at different layers for synergistic energy-reliability co-optimization. For the first time, we conduct a comprehensive error injection study on modern embodied AI systems and observe an inherent but heterogeneous fault tolerance. Building upon these insights, we develop an anomaly detection and clearance mechanism at the circuit level to eliminate outlier errors. At the model level, we propose a weight-rotation-enhanced planning algorithm to improve the fault tolerance of the LLM-based planner. Furthermore, we introduce an application-level technique, autonomy-adaptive voltage scaling, to dynamically adjust the operating voltage of the controllers. The voltage scaling circuit is co-designed to enable online voltage adjustment. Extensive experiments demonstrate that without compromising task quality, CREATE achieves 40.6% computational energy savings on average over nominal-voltage baselines and 35.0% over prior-art techniques. This further leads to 29.5% to 37.3% chip-level energy savings and approximately a 15% to 30% improvement in battery life.

cs.AR↗

arXiv2025

MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously generate novel and valid hypotheses in chemistry. In this work, we investigate whether LLMs can discover high-quality chemistry hypotheses given only a research background-comprising a question and/or a survey-without restriction on the domain of the question. We begin with the observation that hypothesis discovery is a seemingly intractable task. To address this, we propose a formal mathematical decomposition grounded in a fundamental assumption: that most chemistry hypotheses can be composed from a research background and a set of inspirations. This decomposition leads to three practical subtasks-retrieving inspirations, composing hypotheses with inspirations, and ranking hypotheses - which together constitute a sufficient set of subtasks for the overall scientific discovery task. We further develop an agentic LLM framework, MOOSE-Chem, that is a direct implementation of this mathematical decomposition. To evaluate this framework, we construct a benchmark of 51 high-impact chemistry papers published and online after January 2024, each manually annotated by PhD chemists with background, inspirations, and hypothesis. The framework is able to rediscover many hypotheses with high similarity to the groundtruth, successfully capturing the core innovations-while ensuring no data contamination since it uses an LLM with knowledge cutoff date prior to 2024. Finally, based on LLM's surprisingly high accuracy on inspiration retrieval, a task with inherently out-of-distribution nature, we propose a bold assumption: that LLMs may already encode latent scientific knowledge associations not yet recognized by humans.

cs.CL↗

arXiv2025

MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search

Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the new task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent literature show that our method consistently outperforms strong baselines.

cs.CL↗

arXiv2025

A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a comprehensive, data-centric synthesis that reframes the development of Sci-LLMs as a co-evolution between models and their underlying data substrate. We formulate a unified taxonomy of scientific data and a hierarchical model of scientific knowledge, emphasizing the multimodal, cross-scale, and domain-specific challenges that differentiate scientific corpora from general natural language processing datasets. We systematically review recent Sci-LLMs, from general-purpose foundations to specialized models across diverse scientific disciplines, alongside an extensive analysis of over 270 pre-/post-training datasets, showing why Sci-LLMs pose distinct demands -- heterogeneous, multi-scale, uncertainty-laden corpora that require representations preserving domain invariance and enabling cross-modal reasoning. On evaluation, we examine over 190 benchmark datasets and trace a shift from static exams toward process- and discovery-oriented assessments with advanced evaluation protocols. These data-centric analyses highlight persistent issues in scientific data development and discuss emerging solutions involving semi-automated annotation pipelines and expert validation. Finally, we outline a paradigm shift toward closed-loop systems where autonomous agents based on Sci-LLMs actively experiment, validate, and contribute to a living, evolving knowledge base. Collectively, this work provides a roadmap for building trustworthy, continually evolving artificial intelligence (AI) systems that function as a true partner in accelerating scientific discovery.

cs.CL↗

arXiv2025

Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics

Artificial intelligence (AI)-assisted workflows have transformed materials discovery, enabling rapid exploration of chemical spaces of functional materials. Endowed with extraordinary optoelectronic properties, two-dimensional (2D) hybrid perovskites represent an exciting frontier, but current efforts to design 2D perovskites rely heavily on trial-and-error and expert intuition approaches, leaving most of the chemical space unexplored and compromising the design of hybrid materials with desired properties. Here, we introduce an inverse design workflow for Dion-Jacobson perovskites that is built on an invertible fingerprint representation for millions of conjugated diammonium organic spacers. By incorporating high-throughput density functional theory (DFT) calculations, interpretable machine learning, and synthesis feasibility screening, we identified new organic spacer candidates with deterministic energy level alignment between the organic and the inorganic motifs in the 2D hybrid perovskites. These results highlight the power of integrating invertible, physically meaningful molecular representations into AI-assisted design, streamlining the property-targeted design of hybrid materials.

cond-mat.mtrl-sci↗

arXiv2025

SpecMamba: Accelerating Mamba Inference on FPGA with Speculative Decoding

The growing demand for efficient long-sequence modeling on edge devices has propelled widespread adoption of State Space Models (SSMs) like Mamba, due to their superior computational efficiency and scalability. As its autoregressive generation process remains memory-bound, speculative decoding has been proposed that incorporates draft model generation and target model verification. However, directly applying speculative decoding to SSMs faces three key challenges: (1) hidden state backtracking difficulties, (2) tree-based parallel verification incompatibility, and (3) hardware workload mismatch. To address these challenges, we propose SpecMamba, the first FPGA-based accelerator for Mamba with speculative decoding, which features system, algorithm, and hardware co-design. At the system level, we present a memory-aware hybrid backtracking strategy to coordinate both models. At the algorithm level, we propose first-in-first-out (FIFO)-based tree verification with tiling to minimize memory access. At the hardware level, we customize a dataflow that computes linear layers in parallel and SSM layers in series to enable maximal overlapping. Implemented on AMD FPGA platforms (VHK158 and VCK190), SpecMamba achieves a 2.27x speedup over GPU baselines and a 2.85x improvement compared to prior FPGA solutions, while demonstrating 5.41x and 1.26x higher energy efficiency, respectively.

cs.AR↗

arXiv2025

Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects of research. However, key limitations persist: AI systems are often confined to virtual environments, while automated laboratories lack the flexibility and autonomy to adaptively test new hypotheses in the physical world. Recent advances in embodied AI, such as generalist robot foundation models, diffusion-based action policies, fine-grained manipulation learning, and sim-to-real transfer, highlight the promise of integrating cognitive and embodied intelligence. This convergence opens the door to closed-loop systems that support iterative, autonomous experimentation and the possibility of serendipitous discovery. In this position paper, we propose the paradigm of Intelligent Science Laboratories (ISLs): a multi-layered, closed-loop framework that deeply integrates cognitive and embodied intelligence. ISLs unify foundation models for scientific reasoning, agent-based workflow orchestration, and embodied agents for robust physical experimentation. We argue that such systems are essential for overcoming the current limitations of scientific discovery and for realizing the full transformative potential of AI-driven science.

cs.AI↗

arXiv2025

CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To address these issues, we propose an LLM-based agent that synergistically integrates 137 external chemical tools created ranging from basic information retrieval to complex reaction predictions, and a dataset curation pipeline to generate the dataset ChemToolBench that facilitates both effective tool selection and precise parameter filling during fine-tuning and evaluation. We introduce a Hierarchical Evolutionary Monte Carlo Tree Search (HE-MCTS) framework, enabling independent optimization of tool planning and execution. By leveraging self-generated data, our approach supports step-level fine-tuning (FT) of the policy model and training task-adaptive PRM and ORM that surpass GPT-4o. Experimental evaluations demonstrate that our approach significantly improves performance in Chemistry QA and discovery tasks, offering a robust solution to integrate specialized tools with LLMs for advanced chemical applications. All datasets and code are available at https://github.com/AI4Chem/ChemistryAgent .

cs.LG↗

arXiv2025

DARWIN 1.5: Large Language Models as Materials Science Adapted Learners

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on complex descriptors, which hinder generalizability and transferability across different material systems. Moreover, These descriptors may inadequately represent macro-scale material properties, which are influenced by structural imperfections and compositional variations in real-world samples, thus limiting their practical applicability. To address these challenges, we propose DARWIN 1.5, the largest open-source large language model tailored for materials science. By leveraging natural language as input, DARWIN eliminates the need for task-specific descriptors and enables a flexible, unified approach to material property prediction and discovery. Our approach integrates 6M material domain papers and 21 experimental datasets from 49,256 materials across modalities while enabling cross-task knowledge transfer. The enhanced model achieves up to 59.1% improvement in prediction accuracy over the base LLaMA-7B architecture and outperforms SOTA machine learning approaches across 8 materials design tasks. These results establish LLMs as a promising foundation for developing versatile and scalable models in materials science.

cs.CL↗

arXiv2025

Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model

Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges to the efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated science knowledge graphs.

cs.CL↗

arXiv2025

ReaLM: Reliable and Efficient Large Language Model Inference with Statistical Algorithm-Based Fault Tolerance

The demand for efficient large language model (LLM) inference has propelled the development of dedicated accelerators. As accelerators are vulnerable to hardware faults due to aging, variation, etc, existing accelerator designs often reserve a large voltage margin or leverage algorithm-based fault tolerance (ABFT) techniques to ensure LLM inference correctness. However, previous methods often overlook the inherent fault tolerance of LLMs, leading to high computation and energy overhead. To enable reliable yet efficient LLM inference, in this paper, we propose a novel algorithm/circuit co-design framework, dubbed ReaLM. For the first time, we systematically characterize the fault tolerance of LLMs by performing a large-scale error injection study of representative LLMs and natural language understanding tasks. Then, we propose a statistical ABFT algorithm that fully leverages the error robustness to minimize error recovery as much as possible. We also customize the error detection circuits to enable a low-cost online collection of error statistics. Extensive experiments show that with only 1.42% circuit area and 1.79% power overhead, our ReaLM can reduce perplexity degradation from 18.54 to 0.29. Compared to existing methods, ReaLM consistently reduces recovery costs across different operating voltages and improves energy efficiency by up to 35.83% without compromising LLM performance. Our error injection code is available at https://github.com/PKU-SEC-Lab/ReaLM_DAC25/

cs.AR↗

arXiv2024

ByteScience: Bridging Unstructured Scientific Literature and Structured Data with Auto Fine-tuned Large Language Model in Token Granularity

Natural Language Processing (NLP) is widely used to supply summarization ability from long context to structured information. However, extracting structured knowledge from scientific text by NLP models remains a challenge because of its domain-specific nature to complex data preprocessing and the granularity of multi-layered device-level information. To address this, we introduce ByteScience, a non-profit cloud-based auto fine-tuned Large Language Model (LLM) platform, which is designed to extract structured scientific data and synthesize new scientific knowledge from vast scientific corpora. The platform capitalizes on DARWIN, an open-source, fine-tuned LLM dedicated to natural science. The platform was built on Amazon Web Services (AWS) and provides an automated, user-friendly workflow for custom model development and data extraction. The platform achieves remarkable accuracy with only a small amount of well-annotated articles. This innovative tool streamlines the transition from the science literature to structured knowledge and data and benefits the advancements in natural informatics.

cs.CL↗

arXiv2024

Does Few-Shot Learning Help LLM Performance in Code Synthesis?

Large language models (LLMs) have made significant strides at code generation through improved model design, training, and chain-of-thought. However, prompt-level optimizations remain an important yet under-explored aspect of LLMs for coding. This work focuses on the few-shot examples present in most code generation prompts, offering a systematic study on whether few-shot examples improve LLM's coding capabilities, which few-shot examples have the largest impact, and how to select impactful examples. Our work offers 2 approaches for selecting few-shot examples, a model-free method, CODEEXEMPLAR-FREE, and a model-based method, CODEEXEMPLAR-BASED. The 2 methods offer a trade-off between improved performance and reliance on training data and interpretability. Both methods significantly improve CodeLlama's coding ability across the popular HumanEval+ coding benchmark. In summary, our work provides valuable insights into how to pick few-shot examples in code generation prompts to improve LLM code generation capabilities.

cs.SE↗

arXiv2024

LLaMA-Berry: Pairwise Optimization for O1-like Olympiad-Level Mathematical Reasoning

This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework combines Monte Carlo Tree Search (MCTS) with iterative Self-Refine to optimize the reasoning path and utilizes a pairwise reward model to evaluate different paths globally. By leveraging the self-critic and rewriting capabilities of LLMs, Self-Refine applied to MCTS (SR-MCTS) overcomes the inefficiencies and limitations of conventional step-wise and greedy search algorithms by fostering a more efficient exploration of solution spaces. Pairwise Preference Reward Model~(PPRM), inspired by Reinforcement Learning from Human Feedback (RLHF), is then used to model pairwise preferences between solutions, utilizing an Enhanced Borda Count (EBC) method to synthesize these preferences into a global ranking score to find better answers. This approach addresses the challenges of scoring variability and non-independent distributions in mathematical reasoning tasks. The framework has been tested on general and advanced benchmarks, showing superior performance in terms of search efficiency and problem-solving capability compared to existing methods like ToT and rStar, particularly in complex Olympiad-level benchmarks, including GPQA, AIME24 and AMC23.

cs.AI↗

arXiv2024

From Tokens to Materials: Leveraging Language Models for Scientific Discovery

Exploring the predictive capabilities of language models in material science is an ongoing interest. This study investigates the application of language model embeddings to enhance material property prediction in materials science. By evaluating various contextual embedding methods and pre-trained models, including Bidirectional Encoder Representations from Transformers (BERT) and Generative Pre-trained Transformers (GPT), we demonstrate that domain-specific models, particularly MatBERT significantly outperform general-purpose models in extracting implicit knowledge from compound names and material properties. Our findings reveal that information-dense embeddings from the third layer of MatBERT, combined with a context-averaging approach, offer the most effective method for capturing material-property relationships from the scientific literature. We also identify a crucial "tokenizer effect," highlighting the importance of specialized text processing techniques that preserve complete compound names while maintaining consistent token counts. These insights underscore the value of domain-specific training and tokenization in materials science applications and offer a promising pathway for accelerating the discovery and development of new materials through AI-driven approaches.

cs.CL↗

arXiv2024

Data Attribution for Diffusion Models: Timestep-induced Bias in Influence Estimation

Data attribution methods trace model behavior back to its training dataset, offering an effective approach to better understand ''black-box'' neural networks. While prior research has established quantifiable links between model output and training data in diverse settings, interpreting diffusion model outputs in relation to training samples remains underexplored. In particular, diffusion models operate over a sequence of timesteps instead of instantaneous input-output relationships in previous contexts, posing a significant challenge to extend existing frameworks to diffusion models directly. Notably, we present Diffusion-TracIn that incorporates this temporal dynamics and observe that samples' loss gradient norms are highly dependent on timestep. This trend leads to a prominent bias in influence estimation, and is particularly noticeable for samples trained on large-norm-inducing timesteps, causing them to be generally influential. To mitigate this effect, we introduce Diffusion-ReTrac as a re-normalized adaptation that enables the retrieval of training samples more targeted to the test sample of interest, facilitating a localized measurement of influence and considerably more intuitive visualization. We demonstrate the efficacy of our approach through various evaluation metrics and auxiliary tasks, reducing the amount of generally influential samples to $\frac{1}{3}$ of its original quantity.

cs.LG↗

arXiv2024

SciQAG: A Framework for Auto-Generated Science Question Answering Dataset with Fine-grained Evaluation

We introduce SciQAG, a novel framework for automatically generating high-quality science question-answer pairs from a large corpus of scientific literature based on large language models (LLMs). SciQAG consists of a QA generator and a QA evaluator, which work together to extract diverse and research-level questions and answers from scientific papers. Utilizing this framework, we construct a large-scale, high-quality, open-ended science QA dataset containing 188,042 QA pairs extracted from 22,743 scientific papers across 24 scientific domains. We also introduce SciQAG-24D, a new benchmark task designed to evaluate the science question-answering ability of LLMs. Extensive experiments demonstrate that fine-tuning LLMs on the SciQAG dataset significantly improves their performance on both open-ended question answering and scientific tasks. To foster research and collaboration, we make the datasets, models, and evaluation codes publicly available, contributing to the advancement of science question answering and developing more interpretable and reasoning-capable AI systems.

cs.CL↗

arXiv2024

ASCEND: Accurate yet Efficient End-to-End Stochastic Computing Acceleration of Vision Transformer

Stochastic computing (SC) has emerged as a promising computing paradigm for neural acceleration. However, how to accelerate the state-of-the-art Vision Transformer (ViT) with SC remains unclear. Unlike convolutional neural networks, ViTs introduce notable compatibility and efficiency challenges because of their nonlinear functions, e.g., softmax and Gaussian Error Linear Units (GELU). In this paper, for the first time, a ViT accelerator based on end-to-end SC, dubbed ASCEND, is proposed. ASCEND co-designs the SC circuits and ViT networks to enable accurate yet efficient acceleration. To overcome the compatibility challenges, ASCEND proposes a novel deterministic SC block for GELU and leverages an SC-friendly iterative approximate algorithm to design an accurate and efficient softmax circuit. To improve inference efficiency, ASCEND develops a two-stage training pipeline to produce accurate low-precision ViTs. With extensive experiments, we show the proposed GELU and softmax blocks achieve 56.3% and 22.6% error reduction compared to existing SC designs, respectively and reduce the area-delay product (ADP) by 5.29x and 12.6x, respectively. Moreover, compared to the baseline low-precision ViTs, ASCEND also achieves significant accuracy improvements on CIFAR10 and CIFAR100.

eess.SY↗