Duan, Chenru

14 publications

ICLR 2025 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

ICLRW 2025 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

NeurIPS 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov

ICMLW 2024 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

ICMLW 2024 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

ICMLW 2024 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

ICMLW 2024 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

ICMLW 2024 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

NeurIPS 2024 Navigating Chemical Space with Latent Flows Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du

ICMLW 2024 Navigating Chemical Space with Latent Flows Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du

ICLRW 2024 Traversing Chemical Space with Latent Potential Flows Guanghao Wei, Yining Huang, Chenru Duan, Yue Song, Yuanqi Du

NeurIPS 2023 M$^2$Hub: Unlocking the Potential of Machine Learning for Materials Discovery Yuanqi Du, Yingheng Wang, Yining Huang, Jianan Canal Li, Yanqiao Zhu, Tian Xie, Chenru Duan, John Gregoire, Carla P. Gomes

NeurIPS 2023 Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Zhiling Zheng, Chenru Duan, Zhi-Ming Ma, Omar Yaghi, Animashree Anandkumar, Christian Borgs, Jennifer Chayes, Hongyu Guo, Jian Tang

ICMLW 2022 A Density Functional Recommendation Approach for Accurate Predictions of Vertical Spin Splitting of Transition Metal Complexes Chenru Duan, Aditya Nandy, Heather Kulik