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Understanding and designing biomolecules, such as proteins and small molecules, is central to advancing drug discovery, synthetic biology and enzyme engineering. Recent breakthroughs in artificial intelligence have revolutionized…

Computation and Language · Computer Science 2025-07-28 Xiang Zhuang , Keyan Ding , Tianwen Lyu , Yinuo Jiang , Xiaotong Li , Zhuoyi Xiang , Zeyuan Wang , Ming Qin , Kehua Feng , Jike Wang , Qiang Zhang , Huajun Chen

Although artificial intelligence (AI) has made significant progress in understanding molecules in a wide range of fields, existing models generally acquire the single cognitive ability from the single molecular modality. Since the hierarchy…

Machine Learning · Computer Science 2022-09-14 Bing Su , Dazhao Du , Zhao Yang , Yujie Zhou , Jiangmeng Li , Anyi Rao , Hao Sun , Zhiwu Lu , Ji-Rong Wen

Artificial intelligence has demonstrated immense potential in scientific research. Within molecular science, it is revolutionizing the traditional computer-aided paradigm, ushering in a new era of deep learning. With recent progress in…

Biomolecules · Quantitative Biology 2024-03-22 Yi Xiao , Xiangxin Zhou , Qiang Liu , Liang Wang

Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…

Computation and Language · Computer Science 2023-06-22 Zheni Zeng , Bangchen Yin , Shipeng Wang , Jiarui Liu , Cheng Yang , Haishen Yao , Xingzhi Sun , Maosong Sun , Guotong Xie , Zhiyuan Liu

Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment between molecular structures and text. Recent multimodal…

Computation and Language · Computer Science 2025-03-10 Sumin Ha , Jun Hyeong Kim , Yinhua Piao , Sun Kim

Rapid advancements in imaging techniques and analytical methods over the past decade have revolutionized our ability to comprehensively probe the biological world at multiple scales, pinpointing the type, quantity, location, and even…

Artificial Intelligence · Computer Science 2025-10-02 Shanghang Zhang , Gaole Dai , Tiejun Huang , Jianxu Chen

Fueled by breakthrough technology developments, the biological, biomedical, and behavioral sciences are now collecting more data than ever before. There is a critical need for time- and cost-efficient strategies to analyze and interpret…

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Computational Physics · Physics 2021-03-19 Jun Zhang , Yao-Kun Lei , Zhen Zhang , Junhan Chang , Maodong Li , Xu Han , Lijiang Yang , Yi Isaac Yang , Yi Qin Gao

We present BioLangFusion, a simple approach for integrating pre-trained DNA, mRNA, and protein language models into unified molecular representations. Motivated by the central dogma of molecular biology (information flow from gene to…

Machine Learning · Computer Science 2025-06-11 Amina Mollaysa , Artem Moskale , Pushpak Pati , Tommaso Mansi , Mangal Prakash , Rui Liao

The molecular large language models have garnered widespread attention due to their promising potential on molecular applications. However, current molecular large language models face significant limitations in understanding molecules due…

Biomolecules · Quantitative Biology 2025-10-23 Zaifei Yang , Hong Chang , Ruibing Hou , Shiguang Shan , Xilin Chen

Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several limitations, such as the generation of invalid molecular…

Computation and Language · Computer Science 2024-01-30 Qizhi Pei , Wei Zhang , Jinhua Zhu , Kehan Wu , Kaiyuan Gao , Lijun Wu , Yingce Xia , Rui Yan

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…

Machine Learning · Computer Science 2023-05-19 Dimitrios Christofidellis , Giorgio Giannone , Jannis Born , Ole Winther , Teodoro Laino , Matteo Manica

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Biomolecules · Quantitative Biology 2025-03-28 Joseph D. Clark , Tanner J. Dean , Diwakar Shukla

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

Machine learning (ML) applications in medical artificial intelligence (AI) systems have shifted from traditional and statistical methods to increasing application of deep learning models. This survey navigates the current landscape of…

Machine Learning · Computer Science 2024-01-23 Elisa Warner , Joonsang Lee , William Hsu , Tanveer Syeda-Mahmood , Charles Kahn , Olivier Gevaert , Arvind Rao

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Machine Learning · Computer Science 2026-04-07 Yaxin Xu , Yue Zhou , Tianyu Zhao , Fengwei An , Zhixiang Ren

Deep learning has revolutionized biomedical research by providing sophisticated methods to handle complex, high-dimensional data. Multimodal deep learning (MDL) further enhances this capability by integrating diverse data types such as…

Machine Learning · Computer Science 2026-03-13 Valerio Guarrasi , Fatih Aksu , Camillo Maria Caruso , Francesco Di Feola , Aurora Rofena , Filippo Ruffini , Paolo Soda

Deep learning methods have revolutionized speech recognition, image recognition, and natural language processing since 2010. Each of these tasks involves a single modality in their input signals. However, many applications in the artificial…

Artificial Intelligence · Computer Science 2020-07-15 Chao Zhang , Zichao Yang , Xiaodong He , Li Deng

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…

Biomolecules · Quantitative Biology 2025-03-19 Qizhi Pei , Rui Yan , Kaiyuan Gao , Jinhua Zhu , Lijun Wu

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…

Machine Learning · Computer Science 2025-10-03 Dongki Kim , Wonbin Lee , Sung Ju Hwang
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