English
Related papers

Related papers: Assay2Mol: large language model-based drug design …

200 papers

With the advent of large multimodal language models, science is now at a threshold of an AI-based technological transformation. An emerging ecosystem of models and tools aims to support researchers throughout the scientific lifecycle,…

Large language models (LLMs) and vision-language models (VLMs) have the potential to transform biological research by enabling autonomous experimentation. Yet, their application remains constrained by rigid protocol design, limited…

Robotics · Computer Science 2025-07-03 Yibo Qiu , Zan Huang , Zhiyu Wang , Handi Liu , Yiling Qiao , Yifeng Hu , Shu'ang Sun , Hangke Peng , Ronald X Xu , Mingzhai Sun

Large Language Models (LLMs) have swiftly emerged as vital resources for different applications in the biomedical and healthcare domains; however, these models encounter issues such as generating inaccurate information or hallucinations.…

Computation and Language · Computer Science 2024-05-06 Mingchen Li , Halil Kilicoglu , Hua Xu , Rui Zhang

With the development of the Large Language Models (LLMs), a large range of LLM-based Text-to-SQL(Text2SQL) methods have emerged. This survey provides a comprehensive review of LLM-based Text2SQL studies. We first enumerate classic…

Computation and Language · Computer Science 2025-06-04 Liang Shi , Zhengju Tang , Nan Zhang , Xiaotong Zhang , Zhi Yang

While large language models have facilitated breakthroughs in many applications of artificial intelligence, their inherent largeness makes them computationally expensive and challenging to deploy in resource-constrained settings. In this…

Autonomous driving (AD) testing constitutes a critical methodology for assessing performance benchmarks prior to product deployment. The creation of segmented scenarios within a simulated environment is acknowledged as a robust and…

Software Engineering · Computer Science 2025-03-06 Xuan Cai , Xuesong Bai , Zhiyong Cui , Danmu Xie , Daocheng Fu , Haiyang Yu , Yilong Ren

Large Language Models (LLMs) have significantly advanced molecular discovery, but existing multimodal molecular architectures fundamentally rely on autoregressive (AR) backbones. This strict left-to-right inductive bias is sub-optimal for…

Artificial Intelligence · Computer Science 2026-04-08 Seohyeon Shin , HanJun Choi , Jun-Hyung Park , Hong Kook Kim , Mansu Kim

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

Machine Learning · Computer Science 2026-04-06 Tianyu Liu , Sihan Jiang , Fan Zhang , Kunyang Sun , Teresa Head-Gordon , Hongyu Zhao

Current molecular generative models primarily focus on improving drug-target binding affinity and specificity, often neglecting the system-level phenotypic effects elicited by compounds. Transcriptional profiles, as molecule-level readouts…

Chemical Physics · Physics 2025-09-29 Ran Song , Hui Liu

The rapid advancement of Large Language Models (LLMs) has driven novel applications across diverse domains, with LLM-based agents emerging as a crucial area of exploration. This survey presents a comprehensive analysis of LLM-based agents…

Artificial Intelligence · Computer Science 2025-11-25 Ke Chen , Peiran Wang , Yaoning Yu , Xianyang Zhan , Haohan Wang

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Artificial Intelligence · Computer Science 2026-03-09 Yufan Chen , Ching Ting Leung , Bowen Yu , Jianwei Sun , Yong Huang , Linyan Li , Hao Chen , Hanyu Gao

Large Language Models (LLMs) have demonstrated exceptional proficiency in text understanding and embedding tasks. However, their potential in multimodal representation, particularly for item-to-item (I2I) recommendations, remains…

Information Retrieval · Computer Science 2025-01-22 Chao Zhang , Haoxin Zhang , Shiwei Wu , Di Wu , Tong Xu , Xiangyu Zhao , Yan Gao , Yao Hu , Enhong Chen

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Artificial Intelligence · Computer Science 2024-12-16 Nathaniel H. Park , Tiffany J. Callahan , James L. Hedrick , Tim Erdmann , Sara Capponi

Biomedical text mining and question-answering are essential yet highly demanding tasks, particularly in the face of the exponential growth of biomedical literature. In this work, we present our participation in the 13th edition of the…

Computation and Language · Computer Science 2025-08-05 Dimitra Panou , Alexandros C. Dimopoulos , Manolis Koubarakis , Martin Reczko

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

Materials Science · Physics 2024-06-21 Shuyi Jia , Chao Zhang , Victor Fung

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

Machine Learning · Computer Science 2025-08-25 Yifan Deng , Spencer S. Ericksen , Anthony Gitter

The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive…

Machine Learning · Computer Science 2025-05-15 Yifei Wang , Yunrui Li , Lin Liu , Pengyu Hong , Hao Xu

Biomedical data is inherently multimodal, consisting of electronic health records, medical imaging, digital pathology, genome sequencing, wearable sensors, and more. The application of artificial intelligence tools to these multifaceted…

Machine Learning · Computer Science 2024-08-26 Shentong Mo , Paul Pu Liang

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…

‹ Prev 1 3 4 5 6 7 10 Next ›