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The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Computation and Language · Computer Science 2024-07-16 Dimitris Gkoumas

This paper introduces MM-Instruct, a large-scale dataset of diverse and high-quality visual instruction data designed to enhance the instruction-following capabilities of large multimodal models (LMMs). While existing visual instruction…

Computer Vision and Pattern Recognition · Computer Science 2024-07-01 Jihao Liu , Xin Huang , Jinliang Zheng , Boxiao Liu , Jia Wang , Osamu Yoshie , Yu Liu , Hongsheng Li

Aligning large language models (LLMs) with diverse and multifaceted user preferences is a fundamental challenge in personalized AI systems. Existing multi-objective alignment methods either rely on costly training or require pre-trained…

Computation and Language · Computer Science 2026-05-26 Linhao Luo , Thuy-Trang Vu , Van-Anh Nguyen , Junae Kim , Gholamreza Haffari , Dinh Phung

The rise of large language models (LLMs) has created a significant disparity: industrial research labs with their computational resources, expert teams, and advanced infrastructures, can effectively fine-tune LLMs, while individual…

Multimodal Large Language Model (MLLM) relies on the powerful LLM to perform multimodal tasks, showing amazing emergent abilities in recent studies, such as writing poems based on an image. However, it is difficult for these case studies to…

Computer Vision and Pattern Recognition · Computer Science 2025-10-27 Chaoyou Fu , Peixian Chen , Yunhang Shen , Yulei Qin , Mengdan Zhang , Xu Lin , Jinrui Yang , Xiawu Zheng , Ke Li , Xing Sun , Yunsheng Wu , Rongrong Ji , Caifeng Shan , Ran He

Multi-modal Large Language Model (MLLM) refers to a model expanded from a Large Language Model (LLM) that possesses the capability to handle and infer multi-modal data. Current MLLMs typically begin by using LLMs to decompose tasks into…

Computation and Language · Computer Science 2023-09-01 Yongqiang Zhao , Zhenyu Li , Feng Zhang , Xinhai Xu , Donghong Liu

Large-scale models have exhibited remarkable capabilities across diverse domains, including automated medical services and intelligent customer support. However, as most large models are trained on single-modality corpora, enabling them to…

Computer Vision and Pattern Recognition · Computer Science 2025-08-26 Hao Sun , Yu Song , Jiaqing Liu , Jihong Hu , Yen-Wei Chen , Lanfen Lin

Large Language Models (LLMs) have displayed massive improvements in reasoning and decision-making skills and can hold natural conversations with users. Recently, many tool-use benchmark datasets have been proposed. However, existing…

Multimodal Large Language Model (MLLM) have demonstrated strong generalization capabilities across diverse distributions and tasks, largely due to extensive pre-training datasets. Fine-tuning MLLM has become a common practice to improve…

Computation and Language · Computer Science 2024-11-19 Wenke Huang , Jian Liang , Zekun Shi , Didi Zhu , Guancheng Wan , He Li , Bo Du , Dacheng Tao , Mang Ye

Building in silico models to predict chemical properties and activities is a crucial step in drug discovery. However, limited labeled data often hinders the application of deep learning in this setting. Meanwhile advances in meta-learning…

Machine Learning · Computer Science 2020-07-21 Cuong Q. Nguyen , Constantine Kreatsoulas , Kim M. Branson

Many existing models for clinical trial outcome prediction are optimized using task-specific loss functions on trial phase-specific data. While this scheme may boost prediction for common diseases and drugs, it can hinder learning of…

Machine Learning · Computer Science 2025-05-27 Yiqing Zhang , Xiaozhong Liu , Fabricio Murai

This study presents a comprehensive analysis and comparison of two predominant fine-tuning methodologies - full-parameter fine-tuning and parameter-efficient tuning - within the context of medical Large Language Models (LLMs). We developed…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Machine Learning · Computer Science 2024-03-11 Zhiqiang Zhong , Kuangyu Zhou , Davide Mottin

This paper addresses the critical disconnect between prediction and decision quality in portfolio optimization by integrating Large Language Models (LLMs) with decision-focused learning. We demonstrate both theoretically and empirically…

Portfolio Management · Quantitative Finance 2025-02-04 Yoontae Hwang , Yaxuan Kong , Stefan Zohren , Yongjae Lee

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

Prompt optimization and fine-tuning are two major approaches to improve the performance of Large Language Models (LLMs). They enhance the capabilities of LLMs from complementary perspectives: the former through explicit natural language,…

Computation and Language · Computer Science 2026-03-03 Xiaohe Bo , Rui Li , Zexu Sun , Quanyu Dai , Zeyu Zhang , Zihang Tian , Xu Chen , Zhenhua Dong

Visual instruction tuning (VIT) has emerged as a crucial technique for enabling multi-modal large language models (MLLMs) to follow user instructions adeptly. Yet, a significant gap persists in understanding the attributes of high-quality…

Computer Vision and Pattern Recognition · Computer Science 2025-04-01 Yiwei Ma , Guohai Xu , Xiaoshuai Sun , Jiayi Ji , Jie Lou , Debing Zhang , Rongrong Ji

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making…

Machine Learning · Computer Science 2026-04-15 Ziqing Wang , Yibo Wen , Abhishek Pandy , Han Liu , Kaize Ding

Pre-trained language models are trained on large-scale unsupervised data, and they can fine-turn the model only on small-scale labeled datasets, and achieve good results. Multilingual pre-trained language models can be trained on multiple…

Computation and Language · Computer Science 2023-04-11 Junjie Deng , Hanru Shi , Xinhe Yu , Wugedele Bao , Yuan Sun , Xiaobing Zhao

The development of Multimodal Large Language Models (MLLMs) has seen significant advancements with increasing demands in various fields (e.g., multimodal agents, embodied intelligence). While model-driven approaches attempt to enhance MLLMs…