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Large language models (LLMs) bear promise as a fast and accurate material modeling paradigm for evaluation, analysis, and design. Their vast number of trainable parameters necessitates a wealth of data to achieve accuracy and mitigate…

Machine Learning · Computer Science 2024-07-04 Ning Liu , Siavash Jafarzadeh , Brian Y. Lattimer , Shuna Ni , Jim Lua , Yue Yu

Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…

Computation and Language · Computer Science 2025-12-05 Eshed Gal , Moshe Eliasof , Javier Turek , Uri Ascher , Eran Treister , Eldad Haber

In this paper, we introduce a method for fine-tuning Large Language Models (LLMs), inspired by Multi-Task learning in a federated manner. Our approach leverages the structure of each client's model and enables a learning scheme that…

Machine Learning · Computer Science 2024-10-22 Ahmed Elbakary , Chaouki Ben Issaid , Tamer ElBatt , Karim Seddik , Mehdi Bennis

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Artificial Intelligence · Computer Science 2025-05-12 Lorenzo Di Fruscia , Jana Marie Weber

Accurate load forecasting is crucial for maintaining the power balance between generators and consumers,particularly with the increasing integration of renewable energy sources, which introduce significant intermittent volatility. With the…

Systems and Control · Electrical Eng. & Systems 2024-09-04 Mingyang Gao , Suyang Zhou , Wei Gu , Zhi Wu , Haiquan Liu , Aihua Zhou

Inspired by the success of large language models (LLM) for DNA and proteins, several LLM for RNA have been developed recently. RNA-LLM uses large datasets of RNA sequences to learn, in a self-supervised way, how to represent each RNA base…

Artificial Intelligence · Computer Science 2025-02-04 L. I. Zablocki , L. A. Bugnon , M. Gerard , L. Di Persia , G. Stegmayer , D. H. Milone

In sequential decision-making (SDM) tasks, methods like reinforcement learning (RL) and heuristic search have made notable advances in specific cases. However, they often require extensive exploration and face challenges in generalizing…

Machine Learning · Computer Science 2024-10-11 Xue Yan , Yan Song , Xidong Feng , Mengyue Yang , Haifeng Zhang , Haitham Bou Ammar , Jun Wang

Recent advances in reasoning capabilities of large language models (LLMs) are largely driven by reinforcement learning (RL), yet the underlying parameter dynamics during RL training remain poorly understood. This work identifies two…

Machine Learning · Computer Science 2026-02-24 Yuchen Cai , Ding Cao , Xin Xu , Zijun Yao , Yuqing Huang , Zhenyu Tan , Benyi Zhang , Guangzhong Sun , Guiquan Liu , Junfeng Fang

Recent studies have uncovered the potential of Large Language Models (LLMs) in addressing complex sequential decision-making tasks through the provision of high-level instructions. However, LLM-based agents lack specialization in tackling…

Artificial Intelligence · Computer Science 2024-05-28 Zihao Zhou , Bin Hu , Chenyang Zhao , Pu Zhang , Bin Liu

Large language models (LLMs) have shown potential as tools for scientific discovery. This has engendered growing interest in their use in humanistic disciplines, such as historical linguistics and literary studies. These fields often…

Computation and Language · Computer Science 2026-03-31 Elisabeth Fittschen , Sabrina Li , Tom Lippincott , Leshem Choshen , Craig Messner

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

In many-task optimization scenarios, surrogate models are valuable for mitigating the computational burden of repeated fitness evaluations across tasks. This study proposes a novel meta-surrogate framework to assist many-task optimization,…

Machine Learning · Computer Science 2026-02-05 Xian-Rong Zhang , Yue-Jiao Gong , Yuan-Ting Zhong , Ting Huang , Jun Zhang

Language model (LM) pre-training is useful in many language processing tasks. But can pre-trained LMs be further leveraged for more general machine learning problems? We propose an approach for using LMs to scaffold learning and…

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

Biomolecules · Quantitative Biology 2025-08-07 Mhd Hussein Murtada , Z. Faidon Brotzakis , Michele Vendruscolo

Large Language Models (LLMs) have demonstrated remarkable performance across various natural language tasks, marking significant strides towards general artificial intelligence. While general artificial intelligence is leveraged by…

Computation and Language · Computer Science 2023-10-31 Yizhe Yang , Huashan Sun , Jiawei Li , Runheng Liu , Yinghao Li , Yuhang Liu , Heyan Huang , Yang Gao

Large language models (LLMs) are a class of artificial intelligence models based on deep learning, which have great performance in various tasks, especially in natural language processing (NLP). Large language models typically consist of…

Quantitative Methods · Quantitative Biology 2025-02-04 Jiajia Liu , Mengyuan Yang , Yankai Yu , Haixia Xu , Tiangang Wang , Kang Li , Xiaobo Zhou

Dataset curation has become a basis for strong large language model (LLM) performance. While various rule-based filtering heuristics exist for English and multilingual datasets, model-based filtering techniques have primarily focused on…

Computation and Language · Computer Science 2026-02-20 Bettina Messmer , Vinko Sabolčec , Martin Jaggi

The integration of Large Language Models (LLMs) into safety-critical domains, such as nuclear engineering, necessitates a deep understanding of their internal reasoning processes. This paper presents a novel methodology for interpreting how…

Machine Learning · Computer Science 2025-09-16 Yoon Pyo Lee

Fine-tuning large language models (LLMs) with low-rank adaptation (LoRA) is a cost-effective way to incorporate information from a specific dataset. However, when a problem requires incorporating information from multiple datasets - as in…

Machine Learning · Computer Science 2026-04-03 Liyi Zhang , Jake Snell , Thomas L. Griffiths
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