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Molecular Property Prediction (MPP) is a fundamental problem in drug discovery that has recently attracted growing attention. Large Language Models (LLMs), known for their impressive proficiency across domains, show promise as generalist…

Machine Learning · Computer Science 2026-05-28 Khiem Le , Sreejata Dey , Marcos Martínez Galindo , Vanessa Lopez , Ting Hua , Nitesh V. Chawla , Hoang Thanh Lam

Artificial Intelligence models have demonstrated significant success in diagnosing skin diseases, including cancer, showing the potential to assist clinicians in their analysis. However, the interpretability of model predictions must be…

Computer Vision and Pattern Recognition · Computer Science 2025-08-29 Max Torop , Masih Eskandar , Nicholas Kurtansky , Jinyang Liu , Jochen Weber , Octavia Camps , Veronica Rotemberg , Jennifer Dy , Kivanc Kose

Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based…

Machine Learning · Computer Science 2026-05-05 Nicholas T. Runcie , Fergus Imrie , Charlotte M. Deane

Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly…

Machine Learning · Computer Science 2026-02-02 Xiayu Liu , Zhengyi Lu , Yunhong Liao , Chan Fan , Hou-biao Li

In the field of Artificial (General) Intelligence (AI), the several recent advancements in Natural language processing (NLP) activities relying on Large Language Models (LLMs) have come to encourage the adoption of LLMs as scientific models…

Computation and Language · Computer Science 2023-10-18 Evelina Leivada , Vittoria Dentella , Elliot Murphy

Large language models (LLMs) demonstrate extraordinary abilities in a wide range of natural language processing (NLP) tasks. In this paper, we show that, beyond text understanding capability, LLMs are capable of processing text layouts that…

Computation and Language · Computer Science 2024-08-29 Weiming Li , Manni Duan , Dong An , Yan Shao

Transformer-based language models (LMs) continue to advance state-of-the-art performance on NLP benchmark tasks, including tasks designed to mimic human-inspired "commonsense" competencies. To better understand the degree to which LMs can…

Computation and Language · Computer Science 2021-06-15 Antonio Laverghetta , Animesh Nighojkar , Jamshidbek Mirzakhalov , John Licato

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled…

Machine Learning · Computer Science 2025-05-27 Chanhui Lee , Hanbum Ko , Yuheon Song , YongJun Jeong , Rodrigo Hormazabal , Sehui Han , Kyunghoon Bae , Sungbin Lim , Sungwoong Kim

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Computation and Language · Computer Science 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

This paper provides a comprehensive survey of the latest research on multilingual large language models (MLLMs). MLLMs not only are able to understand and generate language across linguistic boundaries, but also represent an important…

Computation and Language · Computer Science 2024-11-20 Shaolin Zhu , Supryadi , Shaoyang Xu , Haoran Sun , Leiyu Pan , Menglong Cui , Jiangcun Du , Renren Jin , António Branco , Deyi Xiong

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…

Computation and Language · Computer Science 2024-10-01 Yu Zhang , Xiusi Chen , Bowen Jin , Sheng Wang , Shuiwang Ji , Wei Wang , Jiawei Han

Transformer-based language models (LMs) continue to achieve state-of-the-art performance on natural language processing (NLP) benchmarks, including tasks designed to mimic human-inspired "commonsense" competencies. To better understand the…

Computation and Language · Computer Science 2022-05-13 Antonio Laverghetta , Animesh Nighojkar , Jamshidbek Mirzakhalov , John Licato

Unlocking the potential of Large Language Models (LLMs) in data classification represents a promising frontier in natural language processing. In this work, we evaluate the performance of different LLMs in comparison with state-of-the-art…

Computation and Language · Computer Science 2025-01-16 Arina Kostina , Marios D. Dikaiakos , Dimosthenis Stefanidis , George Pallis

Large Language Models (LLMs) have recently displayed their extraordinary capabilities in language understanding. However, how to comprehensively assess the sentiment capabilities of LLMs continues to be a challenge. This paper investigates…

Computation and Language · Computer Science 2025-02-17 Yang Liu , Xichou Zhu , Zhou Shen , Yi Liu , Min Li , Yujun Chen , Benzi John , Zhenzhen Ma , Tao Hu , Zhi Li , Zhiyang Xu , Wei Luo , Junhui Wang

Large language models (LLMs) have made significant advancements in natural language understanding. However, through that enormous semantic representation that the LLM has learnt, is it somehow possible for it to understand images as well?…

Computer Vision and Pattern Recognition · Computer Science 2024-07-12 Mu Cai , Zeyi Huang , Yuheng Li , Utkarsh Ojha , Haohan Wang , Yong Jae Lee

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Machine Learning · Computer Science 2025-01-06 Pengfei Liu , Jun Tao , Zhixiang Ren

In recent years, there has been remarkable progress in leveraging Language Models (LMs), encompassing Pre-trained Language Models (PLMs) and Large-scale Language Models (LLMs), within the domain of mathematics. This paper conducts a…

Computation and Language · Computer Science 2025-01-03 Wentao Liu , Hanglei Hu , Jie Zhou , Yuyang Ding , Junsong Li , Jiayi Zeng , Mengliang He , Qin Chen , Bo Jiang , Aimin Zhou , Liang He

The trade-off between expressiveness and interpretability remains a core challenge when building human-centric predictive models for classification and decision-making. While symbolic rules offer interpretability, they often lack…

Artificial Intelligence · Computer Science 2024-06-26 Ruochen Wang , Si Si , Felix Yu , Dorothea Wiesmann , Cho-Jui Hsieh , Inderjit Dhillon

The rapid advancement of Large Language Models (LLMs) has significantly influenced various domains, leveraging their exceptional few-shot and zero-shot learning capabilities. In this work, we aim to explore and understand the LLMs-based…

Artificial Intelligence · Computer Science 2024-10-24 Dawei Li , Zhen Tan , Huan Liu
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