(Taoyong Cui 崔涛镛)

Taoyong Cui · 崔涛镛

Reliable AI for scientific discovery.

Molecular and physical systems · world models · scientific agents.

Ph.D. student at CUHK CSE, working with the AI4LS Laboratory and MMLab; visiting Ph.D. researcher at Stanford University.

Contact Google Scholar GitHub MMLab
Taoyong Cui's profile illustration
From atomic-scale systems to macroscopic physical reality.

About

Reliable learning for physical systems.

CUHK: AI4LS Laboratory and MMLab. Co-supervised by Prof. Pheng Ann Heng and Prof. Wanli Ouyang.
Stanford: collaborating with Prof. Le Cong.

Background: Master's in Biomedical Engineering, Tsinghua University; Microsoft Research Asia; Shanghai AI Laboratory.
Reviewer: Nature Communications, AISTATS, ICML, ICLR, NeurIPS, AAAI.

AI for Physics

Interatomic potentials and reliable molecular simulation.

World Models

Dynamics, uncertainty, and generalization.

Scientific Agents

Planning and tool use for research workflows.

Selected publications

Selected work.

Nature Communications · 2026

Evidential deep learning for interatomic potentials

Han Xu†, Taoyong Cui†, Chenyu Tang†, Jinzhe Ma, Dongzhan Zhou, Yuqiang Li, Xiang Gao, Xingao Gong, Wanli Ouyang, Shufei Zhang, Mao Su

Efficient uncertainty quantification for interatomic potentials.

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Nature Communications · 2025

Online test-time adaptation for better generalization of interatomic potentials to out-of-distribution data

Taoyong Cui, Chenyu Tang, Dongzhan Zhou, Yuqiang Li, Xingao Gong, Wanli Ouyang, Mao Su, Shufei Zhang

Test-time adaptation for out-of-distribution atomic structures.

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Nature Machine Intelligence · 2024

Geometry-enhanced pretraining on interatomic potentials

Taoyong Cui, Chenyu Tang, Mao Su, Shufei Zhang, Yuqiang Li, Lei Bai, Yuhan Dong, Xingao Gong, Wanli Ouyang

Geometry-aware pretraining for interatomic potentials.

WAIC 2024 Outstanding Thesis Award · GBA AI for Science Ph.D. Forum Best Paper
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News

News.

  1. Nature Communications paper accepted.

  2. Scientific Data paper accepted.

  3. Current Opinion in Structural Biology paper accepted.

  4. Advanced Science paper accepted.

  5. Nature Communications paper accepted.

  6. VLDB paper accepted.

  7. Nature Machine Intelligence paper accepted.

Talks

Selected talks.

Global Artificial Intelligence Technology Conference

Guangdong–Hong Kong–Macao Greater Bay Area AI for Science Ph.D. Forum

World Artificial Intelligence Conference

China Academic Forum on Interdisciplinary Innovation for Graduate Students in Materials Science

Contact

Open to research conversations.

AI for Science collaborations are welcome.

cty21@tsinghua.org.cn