arXiv AI By Carles Navarro, Mariona Torrens, Philipp Th\"olke, Stefan Doerr, Gianni De Fabritiis

Speak to a Protein: An Interactive Multimodal Co-Scientist

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arXiv AI
Aug 12

Proteo-R1: Reasoning Foundation Models for De Novo Protein Design

arXiv:2605. 02937v2 Announce Type: replace-cross Abstract: Deep learning in de novo protein design has achieved atomic-level fidelity.

By Fang Wu, Weihao Xuan, Heli Qi, Hanqun Cao, Heng-Jui Chang, Zeqi Zhou, Haokai Zhao, Ma Jian, Carl Ma, Yu-Chi Cheng, Kuan Pang, Xiangru Tang, Zehong Wang, Guanlue Li, Hanchen Wang, Kejun Ying, Pan Lu, Chiho Im, Seungju Han, Peng Xia, Tinson Xu, Yinxi Li, Deyao Zhu, Pheng-Ann Heng, Naoto Yokoya, Masashi Sugiyama, Li Erran Li, Jure Leskovec, Yejin Choi
arXiv AI
Sep 23

ChemVTS-Bench: Evaluating Visual-Textual-Symbolic Reasoning of Multimodal Large Language Models in Chemistry

ChemVTS-Bench is a domain-authentic benchmark that evaluates Visual‑Textual‑Symbolic reasoning in multimodal large language models for chemistry. It presents diverse chemical problems—organic molecules, inorganic materials, and 3D crystal structures—in three input modes: visual-only, visual‑text hybrid, and SMILES-based symbolic. The benchmark includes an automated agent workflow for inference, answer verification, and failure diagnosis, and shows that visual-only inputs and structural chemistry remain challenging for current models.

By Zhiyuan Huang, Baichuan Yang, Zikun He, Yanhong Wu, Fang Hongyu, Zhenhe Liu, Lin Dongsheng, Bing Su
arXiv AI
Jul 24

Monkey King Bang: A Unified Scientific Multimodal Foundation Model

arXiv:2607. 20557v1 Announce Type: cross Abstract: Scientific discovery is increasingly shifting from isolated disciplines to multi-domain reasoning, and AI for science faces a similar transition.

By Hesen Chen, Xinyu Su, Xiaomeng Yang, Yuetan Lin, Zixiong Yang, Junyi An, Fenglei Cao, Yifeng Jiao, Yunqi Zhang, Yuan Cheng, Zhiyu Tan, Hao Li, Libo Wu, Yuan Qi
arXiv AI
Aug 26

MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models

MolEmb is a lightweight framework that adapts multimodal large language models (MLLMs) to serve as general molecular embedding models. By aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, MolEmb produces embeddings conditioned on both a molecular profile and a natural‑language semantic context. The model performs competitively on molecular property prediction and enables cross‑modal molecule‑text retrieval, while the newly introduced MolCAR benchmark demonstrates that context‑aware molecular embedding is largely a data property of the supervision.

By Xinjian Zhao, Xiangru Jian, Yaoyao Xu, Xiaozhuang Song, Wei Pang, Lei Bai, Tianshu Yu