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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

We introduce UniGen, a unified multimodal large language model (MLLM) capable of image understanding and generation. We study the full training pipeline of UniGen from a data-centric perspective, including multi-stage pre-training,…

Computer Vision and Pattern Recognition · Computer Science 2025-05-21 Rui Tian , Mingfei Gao , Mingze Xu , Jiaming Hu , Jiasen Lu , Zuxuan Wu , Yinfei Yang , Afshin Dehghan

Multimodal large language models (MLLMs) have gained significant attention due to their strong multimodal understanding capability. However, existing works rely heavily on modality-specific encoders, which usually differ in architecture and…

Computer Vision and Pattern Recognition · Computer Science 2025-01-10 Jiaming Han , Kaixiong Gong , Yiyuan Zhang , Jiaqi Wang , Kaipeng Zhang , Dahua Lin , Yu Qiao , Peng Gao , Xiangyu Yue

Recent advances in large language models (LLMs) have enabled breakthroughs in many multimodal generation tasks, but a significant performance gap still exists in text-to-motion generation, where LLM-based methods lag far behind non-LLM…

Computer Vision and Pattern Recognition · Computer Science 2025-06-24 Chuhao Jin , Haosen Li , Bingzi Zhang , Che Liu , Xiting Wang , Ruihua Song , Wenbing Huang , Ying Qin , Fuzheng Zhang , Di Zhang

Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D)…

Large multimodal models (LMMs) combine unimodal encoders and large language models (LLMs) to perform multimodal tasks. Despite recent advancements towards the interpretability of these models, understanding internal representations of LMMs…

Machine Learning · Computer Science 2024-12-03 Jayneel Parekh , Pegah Khayatan , Mustafa Shukor , Alasdair Newson , Matthieu Cord

Most current molecular language models transfer the masked language model or image-text generation model from natural language processing to molecular field. However, molecules are not solely characterized by atom/bond symbols; they…

Emerging Technologies · Computer Science 2024-11-26 Yifan Wu , Min Zeng , Yang Li , Yang Zhang , Min Li

This research paper addresses the challenge of modality mismatch in multimodal learning, where the modalities available during inference differ from those available at training. We propose the Text-centric Alignment for Multi-Modality…

Machine Learning · Computer Science 2024-05-22 Yun-Da Tsai , Ting-Yu Yen , Pei-Fu Guo , Zhe-Yan Li , Shou-De Lin

The rapid advancement of large language models (LLMs) has intensified the need for effective mechanisms to transform continuous multimodal data into discrete representations suitable for language-based processing. Discrete tokenization,…

Computation and Language · Computer Science 2025-08-01 Jindong Li , Yali Fu , Jiahong Liu , Linxiao Cao , Wei Ji , Menglin Yang , Irwin King , Ming-Hsuan Yang

Tokenization is a foundational step in the text process of Large Language Models (LLMs). Texts must be first tokenized into token IDs, which are then input to LLMs. Inefficient tokenization results in long token-ID sequences and will slow…

Computation and Language · Computer Science 2026-05-14 Chong Li , Yingzhuo Deng , Wen Yang , Jiajun Zhang , Chengqing Zong

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols…

Artificial Intelligence · Computer Science 2026-05-22 Yuxuan Chen , Changwei Lv , Yunduo Xiao , Zhongjing Du , Daquan Zhou , Yukun Yan , Zheni Zeng , Zhiyuan Liu

We introduce UniMuMo, a unified multimodal model capable of taking arbitrary text, music, and motion data as input conditions to generate outputs across all three modalities. To address the lack of time-synchronized data, we align unpaired…

Sound · Computer Science 2024-10-08 Han Yang , Kun Su , Yutong Zhang , Jiaben Chen , Kaizhi Qian , Gaowen Liu , Chuang Gan

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules'…

Computation and Language · Computer Science 2024-01-19 Zhiyuan Liu , Sihang Li , Yanchen Luo , Hao Fei , Yixin Cao , Kenji Kawaguchi , Xiang Wang , Tat-Seng Chua

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

Biomolecules · Quantitative Biology 2025-03-06 Jiajun Yu , Yizhen Zheng , Huan Yee Koh , Shirui Pan , Tianyue Wang , Haishuai Wang

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a…

Computation and Language · Computer Science 2024-10-11 Peng Zhou , Jianmin Wang , Chunyan Li , Zixu Wang , Yiping Liu , Siqi Sun , Jianxin Lin , Leyi Wei , Xibao Cai , Houtim Lai , Wei Liu , Longyue Wang , Yuansheng Liu , Xiangxiang Zeng

Recent advancements in large language models (LLMs) have remarkably enhanced performances on a variety of tasks in multiple languages. However, tokenizers in LLMs trained primarily on English-centric corpora often overly fragment a text…

Computation and Language · Computer Science 2024-08-07 Jimin Hong , Gibbeum Lee , Jaewoong Cho

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

Recent advances in product bundling have leveraged multimodal information through sophisticated encoders, but remain constrained by limited semantic understanding and a narrow scope of knowledge. Therefore, some attempts employ In-context…

Information Retrieval · Computer Science 2025-02-04 Xiaohao Liu , Jie Wu , Zhulin Tao , Yunshan Ma , Yinwei Wei , Tat-seng Chua

Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achieving impressive performance in commonsense reasoning and…

Computation and Language · Computer Science 2025-08-13 Jiatong Li , Weida Wang , Qinggang Zhang , Junxian Li , Di Zhang , Changmeng Zheng , Shufei Zhang , Xiaoyong Wei , Qing Li

Current vision-language models have been explored for multi-modal embedding tasks like information retrieval. However, they face significant challenges in real-world queries and targets involving diverse modality combinations, as existing…

Computer Vision and Pattern Recognition · Computer Science 2026-05-07 Jiajun Qin , Yuan Pu , Zhuolun He , Seunggeun Kim , David Z. Pan , Bei Yu