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Yihe Yuan

dblp:399/2076 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
Vision and language · 100%

Topics — the 2 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › molecular informatics
molecular modeling
0.912025
Omni-Mol: Multitask Molecular Model for Any-to-any Modalities · NeurIPS 2025
Computer vision › Vision and language › vision-language model
multimodal large language model
0.312025
Omni-Mol: Multitask Molecular Model for Any-to-any Modalities · NeurIPS 2025

Methods — techniques the papers use, named apart from their topics

mixture of experts · 1.7instruction tuning · 1.7MoGE · 1.7
YearPublicationVenuePosition
2025 Omni-Mol: Multitask Molecular Model for Any-to-any Modalities
abstract
In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, these efforts are still far from achieving a truly universal molecular model. We identify three key challenges in this endeavor: (1) Existing molecular task datasets are typically small in scale and lack comprehensive domain coverage. (2) Tasks from different molecular subfields are difficult to effectively learn jointly through LLMs due to significant distributional shifts and competition among tasks, which introduces instability in the learning process. (3) Both inter-task and intra-task molecular representations demand different intrinsic dimensions in the language space, making it challenging to balance between redundancy and insufficiency in language model representations. To address these challenges, we innovatively categorize existing small-molecule tasks into four types: Mol2Mol, Mol2Text, Mol2Num, and Text2Mol. We then collect a dataset encompassing over 16 tasks with more than 1.4 million samples, making it the largest molecular instruction-tuning dataset to date. Leveraging the extensive pretraining of LLMs on existing chemical literature, we propose a novel multimodal LLM framework, named **Omni-Mol**, which unifies all small-molecule tasks and supports both molecular generation and understanding. The core of Omni-Mol is our proposed MoGE, which dynamically adapts to the intrinsic rank of different tasks. This mixture-of-experts architecture enhances the model's ability to handle diverse tasks and modalities effectively. Our model achieves unified instruction tuning across 16 tasks and attains state-of-the-art performance on 13 of them. Extensive experiments further demonstrate the scalability and versatility of Omni-Mol.
Chengxin Hu, Yihe Yuan, Zezheng Song, Haixin Wang 0003
NeurIPS3