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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…

Computation and Language · Computer Science 2025-05-22 Tong Xie , Yuwei Wan , Yixuan Liu , Yuchen Zeng , Shaozhou Wang , Wenjie Zhang , Clara Grazian , Chunyu Kit , Wanli Ouyang , Dongzhan Zhou , Bram Hoex

Large language models (LLMs) are becoming increasingly better at a wide range of Natural Language Processing tasks (NLP), such as text generation and understanding. Recently, these models have extended their capabilities to coding tasks,…

Machine Learning · Computer Science 2024-10-23 Nishat Raihan , Mohammed Latif Siddiq , Joanna C. S. Santos , Marcos Zampieri

The current standard architecture of Large Language Models (LLMs) with QKV self-attention is briefly summarized, including the architecture of a typical Transformer. Scaling laws for compute (flops) and memory (parameters plus data) are…

General Literature · Computer Science 2025-11-18 William H. Press

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Artificial Intelligence · Computer Science 2025-08-08 Kartar Kumar Lohana Tharwani , Rajesh Kumar , Sumita , Numan Ahmed , Yong Tang

Large language models (LLMs) demonstrate remarkable emergent abilities to perform in-context learning across various tasks, including time series forecasting. This work investigates LLMs' ability to estimate probability density functions…

Machine Learning · Computer Science 2025-03-05 Toni J. B. Liu , Nicolas Boullé , Raphaël Sarfati , Christopher J. Earls

Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…

The capabilities of large language models (LLMs) are widely regarded as relying on autoregressive models (ARMs). We challenge this notion by introducing LLaDA, a diffusion model trained from scratch under the pre-training and supervised…

Computation and Language · Computer Science 2025-10-21 Shen Nie , Fengqi Zhu , Zebin You , Xiaolu Zhang , Jingyang Ou , Jun Hu , Jun Zhou , Yankai Lin , Ji-Rong Wen , Chongxuan Li

Large language models (LLMs) have revolutionized the field of artificial intelligence, enabling natural language processing tasks that were previously thought to be exclusive to humans. In this work, we introduce Qwen, the first installment…

Large language models (LLMs) have achieved impressive performance on many natural language processing tasks. However, their capabilities on graph-structured data remain relatively unexplored. In this paper, we conduct a series of…

Machine Learning · Computer Science 2023-10-10 Yuntong Hu , Zheng Zhang , Liang Zhao

Large transformer-based pre-trained language models have achieved impressive performance on a variety of knowledge-intensive tasks and can capture factual knowledge in their parameters. We argue that storing large amounts of knowledge in…

Computation and Language · Computer Science 2022-08-16 Jivat Neet Kaur , Sumit Bhatia , Milan Aggarwal , Rachit Bansal , Balaji Krishnamurthy

Distilling underlying principles from data has historically driven scientific breakthroughs. However, conventional data-driven machine learning often produces complex models that lack interpretability and generalization due to insufficient…

Materials Science · Physics 2025-07-28 Zhilong Song , Qionghua Zhou , Chunjin Ren , Chongyi Ling , Minggang Ju , Jinlan Wang

Recent works successfully leveraged Large Language Models' (LLM) abilities to capture abstract knowledge about world's physics to solve decision-making problems. Yet, the alignment between LLMs' knowledge and the environment can be wrong…

Machine Learning · Computer Science 2026-02-02 Thomas Carta , Clément Romac , Thomas Wolf , Sylvain Lamprier , Olivier Sigaud , Pierre-Yves Oudeyer

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

Enhancing computational efficiency and reducing deployment costs for large language models (LLMs) have become critical challenges in various resource-constrained scenarios. In this work, we present DistilQwen2.5, a family of distilled,…

Computation and Language · Computer Science 2025-04-22 Chengyu Wang , Junbing Yan , Yuanhao Yue , Jun Huang

Transformer-based Large Language Models (LLMs) have been applied in diverse areas such as knowledge bases, human interfaces, and dynamic agents, and marking a stride towards achieving Artificial General Intelligence (AGI). However, current…

Computation and Language · Computer Science 2024-02-27 Yunpeng Huang , Jingwei Xu , Junyu Lai , Zixu Jiang , Taolue Chen , Zenan Li , Yuan Yao , Xiaoxing Ma , Lijuan Yang , Hao Chen , Shupeng Li , Penghao Zhao

We introduce K2-V2, a 360-open LLM built from scratch as a superior base for reasoning adaptation, in addition to functions such as conversation and knowledge retrieval from general LLMs. It stands as the strongest fully open model, rivals…

As the use of large language models (LLMs) expands rapidly, so does the range of knowledge needed to supplement various LLM queries. Thus, enabling flexible and efficient injection of new knowledge in LLM inference is critical. Three…

Computation and Language · Computer Science 2024-10-22 Yihua Cheng , Kuntai Du , Jiayi Yao , Junchen Jiang

Multi-modal large language models (MLLMs) have shown incredible capabilities in a variety of 2D vision and language tasks. We extend MLLMs' perceptual capabilities to ground and reason about images in 3-dimensional space. To that end, we…

Computer Vision and Pattern Recognition · Computer Science 2024-05-07 Jang Hyun Cho , Boris Ivanovic , Yulong Cao , Edward Schmerling , Yue Wang , Xinshuo Weng , Boyi Li , Yurong You , Philipp Krähenbühl , Yan Wang , Marco Pavone

Though large language models (LLMs) have enabled great success across a wide variety of tasks, they still appear to fall short of one of the loftier goals of artificial intelligence research: creating an artificial system that can adapt its…

Computation and Language · Computer Science 2026-05-04 Michael A. Lepori , Tal Linzen , Ann Yuan , Katja Filippova

The telecommunications and networking domain stands at the precipice of a transformative era, driven by the necessity to manage increasingly complex, hierarchical, multi administrative domains (i.e., several operators on the same path) and…

Networking and Internet Architecture · Computer Science 2025-06-30 Viswanath Kumarskandpriya , Abdulhalim Dandoush , Abbas Bradai , Ali Belgacem
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