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Related papers: MolX: Enhancing Large Language Models for Molecula…

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Multimodal large language models (MLLMs) like LLaVA and GPT-4(V) enable general-purpose conversations about images with the language modality. As off-the-shelf MLLMs may have limited capabilities on images from domains like dermatology and…

Computation and Language · Computer Science 2024-07-23 Gaurav Verma , Minje Choi , Kartik Sharma , Jamelle Watson-Daniels , Sejoon Oh , Srijan Kumar

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

Quantitative Methods · Quantitative Biology 2022-05-03 Ingoo Lee , Hojung Nam

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

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning,…

Machine Learning · Computer Science 2026-03-26 Xiangsen Chen , Ruilong Wu , Yanyan Lan , Ting Ma , Yang Liu

Large Language Models (LLMs) are rapidly reshaping machine translation (MT), particularly by introducing instruction-following, in-context learning, and preference-based alignment into what has traditionally been a supervised…

Computation and Language · Computer Science 2026-04-29 Baban Gain , Dibyanayan Bandyopadhyay , Asif Ekbal , Trilok Nath Singh

Large language models (LLMs) are having transformative impacts across a wide range of scientific fields, particularly in the biomedical sciences. Just as the goal of Natural Language Processing is to understand sequences of words, a major…

Genomics · Quantitative Biology 2024-09-24 Gonzalo Benegas , Chengzhong Ye , Carlos Albors , Jianan Canal Li , Yun S. Song

Emotion recognition in speech is a challenging multimodal task that requires understanding both verbal content and vocal nuances. This paper introduces a novel approach to emotion detection using Large Language Models (LLMs), which have…

Computation and Language · Computer Science 2024-12-24 Zehui Wu , Ziwei Gong , Lin Ai , Pengyuan Shi , Kaan Donbekci , Julia Hirschberg

In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chemical databases. However, as SMILES strings are the most…

Computational Engineering, Finance, and Science · Computer Science 2021-12-28 Wenhao Zhu , Ziyao Li , Lingsheng Cai , Guojie Song

In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, these efforts are still far from achieving a truly universal…

Machine Learning · Computer Science 2025-10-31 Chengxin Hu , Hao Li , Yihe Yuan , Zezheng Song , Chenyang Zhao , Haixin Wang

We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pre-trained LLMs and…

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…

Computer Vision and Pattern Recognition · Computer Science 2025-07-08 Deepan Adak , Yogesh Singh Rawat , Shruti Vyas

Multi-modal Large Language Models (MLLMs) integrate visual and linguistic reasoning to address complex tasks such as image captioning and visual question answering. While MLLMs demonstrate remarkable versatility, MLLMs appears limited…

Computation and Language · Computer Science 2025-03-07 Wenke Huang , Jian Liang , Xianda Guo , Yiyang Fang , Guancheng Wan , Xuankun Rong , Chi Wen , Zekun Shi , Qingyun Li , Didi Zhu , Yanbiao Ma , Ke Liang , Bin Yang , He Li , Jiawei Shao , Mang Ye , Bo Du

While large language models demonstrate remarkable capabilities at task-specific applications through fine-tuning, extending these benefits across diverse languages is essential for broad accessibility. However, effective cross-lingual…

Computation and Language · Computer Science 2025-06-03 Danni Liu , Jan Niehues

With the rapid development of artificial intelligence, large language models (LLMs) have shown promising capabilities in mimicking human-level language comprehension and reasoning. This has sparked significant interest in applying LLMs to…

Computation and Language · Computer Science 2023-11-06 Mingze Yuan , Peng Bao , Jiajia Yuan , Yunhao Shen , Zifan Chen , Yi Xie , Jie Zhao , Yang Chen , Li Zhang , Lin Shen , Bin Dong

Large Language Models (LLMs) have demonstrated surprising performance across various natural language processing tasks. Recently, medical LLMs enhanced with domain-specific knowledge have exhibited excellent capabilities in medical…

Computation and Language · Computer Science 2024-09-24 Jinqiang Wang , Huansheng Ning , Yi Peng , Qikai Wei , Daniel Tesfai , Wenwei Mao , Tao Zhu , Runhe Huang

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile,…

Machine Learning · Computer Science 2025-05-28 Vishal Dey , Xiao Hu , Xia Ning

Existing large language models (LLMs) for machine translation are typically fine-tuned on sentence-level translation instructions and achieve satisfactory performance at the sentence level. However, when applied to document-level…

Computation and Language · Computer Science 2024-01-17 Yachao Li , Junhui Li , Jing Jiang , Min Zhang

This paper investigates the utilization of Large Language Models (LLMs) for solving complex linguistic puzzles, a domain requiring advanced reasoning and adept translation capabilities akin to human cognitive processes. We explore specific…

Computation and Language · Computer Science 2025-02-04 Zheng-Lin Lin , Yu-Fei Shih , Shu-Kai Hsieh

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

Large Language Models (LLMs) have shown great promise in multilingual machine translation (MT), even with limited bilingual supervision. However, fine-tuning LLMs with parallel corpora presents major challenges, namely parameter…

Computation and Language · Computer Science 2026-05-26 Bo Li , Tianyu Dong , Shaolin Zhu , Deyi Xiong