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Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Computational Engineering, Finance, and Science · Computer Science 2025-02-28 Chuanliu Fan , Ziqiang Cao , Zicheng Ma , Nan Yu , Yimin Peng , Jun Zhang , Yiqin Gao , Guohong Fu

In recent years, the integration of large language models (LLMs) has revolutionized the field of robotics, enabling robots to communicate, understand, and reason with human-like proficiency. This paper explores the multifaceted impact of…

Robotics · Computer Science 2024-08-16 Yeseung Kim , Dohyun Kim , Jieun Choi , Jisang Park , Nayoung Oh , Daehyung Park

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

Machine Learning · Computer Science 2024-12-19 Shivasankaran Vanaja Pandi , Bharath Ramsundar

Multilingual large language models (LLMs) possess impressive multilingual understanding and generation capabilities. However, their performance and cross-lingual alignment often lag for non-dominant languages. A common solution is to…

Computation and Language · Computer Science 2025-09-30 Mengyu Bu , Shaolei Zhang , Zhongjun He , Hua Wu , Yang Feng

Large language models have shown impressive results for multi-hop mathematical reasoning when the input question is only textual. Many mathematical reasoning problems, however, contain both text and image. With the ever-increasing adoption…

Computer Vision and Pattern Recognition · Computer Science 2023-12-20 Mehran Kazemi , Hamidreza Alvari , Ankit Anand , Jialin Wu , Xi Chen , Radu Soricut

Predicting protein stability changes induced by single-point mutations has been a persistent challenge over the years, attracting immense interest from numerous researchers. The ability to precisely predict protein thermostability is…

Biomolecules · Quantitative Biology 2023-12-08 Yijie Zhang , Zhangyang Gao , Cheng Tan , Stan Z. Li

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computation and Language · Computer Science 2021-11-01 Liang He , Shizhuo Zhang , Lijun Wu , Huanhuan Xia , Fusong Ju , He Zhang , Siyuan Liu , Yingce Xia , Jianwei Zhu , Pan Deng , Bin Shao , Tao Qin , Tie-Yan Liu

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language…

Machine Learning · Computer Science 2024-11-05 Jinyoung Park , Minseong Bae , Dohwan Ko , Hyunwoo J. Kim

Current large vision-language models (LVLMs) typically employ a connector module to link visual features with text embeddings of large language models (LLMs) and use end-to-end training to achieve multi-modal understanding in a unified…

Artificial Intelligence · Computer Science 2025-08-14 Zixian Guo , Ming Liu , Qilong Wang , Zhilong Ji , Jinfeng Bai , Lei Zhang , Wangmeng Zuo

Applying AI foundation models directly to geospatial datasets remains challenging due to their limited ability to represent and reason with geographical entities, specifically vector-based geometries and natural language descriptions of…

Computation and Language · Computer Science 2025-05-26 Yuhan Ji , Song Gao , Ying Nie , Ivan Majić , Krzysztof Janowicz

Large Language Models (LLMs) have revolutionized the field of natural language processing, but they fall short in comprehending biological sequences such as proteins. To address this challenge, we propose InstructProtein, an innovative LLM…

Biomolecules · Quantitative Biology 2023-10-06 Zeyuan Wang , Qiang Zhang , Keyan Ding , Ming Qin , Xiang Zhuang , Xiaotong Li , Huajun Chen

Large Language Models (LLMs) trained on extensive textual corpora have emerged as leading solutions for a broad array of Natural Language Processing (NLP) tasks. Despite their notable performance, these models are prone to certain…

Computation and Language · Computer Science 2023-07-25 Yufei Wang , Wanjun Zhong , Liangyou Li , Fei Mi , Xingshan Zeng , Wenyong Huang , Lifeng Shang , Xin Jiang , Qun Liu

The prediction of amyloidogenicity in peptides and proteins remains a focal point of ongoing bioinformatics. The crucial step in this field is to apply advanced computational methodologies. Many recent approaches to predicting…

Machine Learning · Computer Science 2025-08-19 Zohra Yagoub , Hafida Bouziane

Large Language Models (LLMs) demonstrate ever-increasing abilities in mathematical and algorithmic tasks, yet their geometric reasoning skills are underexplored. We investigate LLMs' abilities in constructive geometric problem-solving one…

Computation and Language · Computer Science 2024-09-23 Spyridon Mouselinos , Henryk Michalewski , Mateusz Malinowski

While protein language models (PLMs) are one of the most promising avenues of research for future de novo protein design, the way in which they transform sequences to hidden representations, as well as the information encoded in such…

Machine Learning · Computer Science 2026-05-29 Kosio Beshkov , Anders Malthe-Sørenssen

Recent advances in Protein Language Models (PLMs) have transformed protein engineering, yet unlike their counterparts in Natural Language Processing (NLP), current PLMs exhibit a fundamental limitation: they excel in either Protein Language…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Liuzhenghao Lv , Zongying Lin , Hao Li , Yuyang Liu , Jiaxi Cui , Calvin Yu-Chian Chen , Li Yuan , Yonghong Tian

Multilingual large language models (LLMs) seem to generalize somewhat across languages. We hypothesize this is a result of implicit vector space alignment. Evaluating such alignment, we see that larger models exhibit very high-quality…

Computation and Language · Computer Science 2024-10-03 Qiwei Peng , Anders Søgaard

Multimodal Large Language Models (MLLMs) excel in solving text-based mathematical problems, but they struggle with mathematical diagrams since they are primarily trained on natural scene images. For humans, visual aids generally enhance…

Computation and Language · Computer Science 2024-09-26 Wenwen Zhuang , Xin Huang , Xiantao Zhang , Jin Zeng

In recent years, large language models (LLMs) have driven major advances in language understanding, marking a significant step toward artificial general intelligence (AGI). With increasing demands for higher-level semantics and cross-modal…

Computation and Language · Computer Science 2025-09-30 Yuntao Shou , Tao Meng , Wei Ai , Keqin Li

Protein language models (PLMs) have revolutionised computational biology through their ability to generate powerful sequence representations for diverse prediction tasks. However, their black-box nature limits biological interpretation and…

Biomolecules · Quantitative Biology 2025-04-11 Jan van Eck , Dea Gogishvili , Wilson Silva , Sanne Abeln
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