Chenru Duan

Researcher, Deep Principle

Joined

April 2022

Names

Chenru Duan (Preferred)

Emails

****@gmail.com (Confirmed)

****@mit.edu (Confirmed)

Personal Links

Homepage

Google Scholar

ORCID

Career & Education History

Researcher

Deep Principle (deepprinciple.com)

2024 – Present

Researcher

Microsoft (microsoft.com)

2022 – 2024

PhD student

Massachusetts Institute of Technology (mit.edu)

2017 – 2022

Undergrad student

Zhejiang University (zju.edu.cn)

2013 – 2017

Advisors, Relations & Conflicts

PhD Advisor

Heather J. Kulik

2017 – 2022

Expertise

Materials Discovery

Present

Machine Learning

Present

Quantum Chemistry

2017 – Present

Publications

Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu, Tony Shen, Junwu Chen, Jan G. Rittig, Kunyang Sun, Yikun Zhang, Cassandra Masschelein, Yingze Wang, Haorui Wang, Haojun Jia, Chao Zhang, Hongyu Zhao, Martin Ester, Teresa Head-Gordon, Carla P Gomes, Huan Sun, Chenru Duan, Philippe Schwaller et al. (1 additional authors not shown)
- P-AGI
- Readers: Everyone
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu, Tony Shen, Junwu Chen, Jan G. Rittig, Kunyang Sun, Yikun Zhang, Cassandra Masschelein, Yingze Wang, Haorui Wang, Haojun Jia, Chao Zhang, Hongyu Zhao, Martin Ester, Teresa Head-Gordon, Carla P Gomes, Huan Sun, Chenru Duan, Philippe Schwaller et al. (1 additional authors not shown)
- Gen² 2026 Poster
- Readers: Everyone
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu, Tony Shen, Junwu Chen, Jan G. Rittig, Kunyang Sun, Yikun Zhang, Cassandra Masschelein, Yingze Wang, Haorui Wang, Haojun Jia, Chao Zhang, Hongyu Zhao, Martin Ester, Teresa Head-Gordon, Carla P Gomes, Huan Sun, Chenru Duan, Philippe Schwaller et al. (1 additional authors not shown)
- GEM 2026
- Readers: Everyone
Large Language Models Are Innate Crystal Structure Generators
Jingru Gan, Peichen Zhong, Yuanqi Du, Yanqiao Zhu, Chenru Duan, Haorui Wang, Daniel Schwalbe-Koda, Carla P Gomes, Kristin Persson, Wei Wang
- ICLR 2025 Workshop AgenticAI Oral
- Readers: Everyone
Large Language Models Are Innate Crystal Structure Generators
Jingru Gan, Peichen Zhong, Yuanqi Du, Yanqiao Zhu, Chenru Duan, Haorui Wang, Daniel Schwalbe-Koda, Carla P Gomes, Kristin Persson, Wei Wang
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
- ICLR 2025 Poster
- Readers: Everyone
Efficient Evolutionary Search over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Yuanqi Du, Wenhao Gao, Lingkai Kong, Cher Tian Ser, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Efficient Evolutionary Search over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Yuanqi Du, Wenhao Gao, Lingkai Kong, Cher Tian Ser, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
- ICML 2024 FM-Wild Workshop Poster
- Readers: Everyone
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noe, Carla P Gomes, Alan Aspuru-Guzik, Kirill Neklyudov
- 2nd SPIGM @ ICML Poster
- Readers: Everyone
Navigating Chemical Space with Latent Flows
Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du
- ICML2024-AI4Science Spotlight
- Readers: Everyone

View all 19 publications

Co-Authors

View all 59 co-authors