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Yuanqi Du

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Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints

Feb 28, 2024
Lingkai Kong, Yuanqi Du, Wenhao Mu, Kirill Neklyudov, Valentin De Bortol, Haorui Wang, Dongxia Wu, Aaron Ferber, Yi-An Ma, Carla P. Gomes, Chao Zhang

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Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks

Sep 29, 2023
Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang

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Uncovering Neural Scaling Laws in Molecular Representation Learning

Sep 28, 2023
Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang, Yuanqi Du, Zhixun Li, Qiang Liu, Shu Wu, Liang Wang

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On Separate Normalization in Self-supervised Transformers

Sep 22, 2023
Xiaohui Chen, Yinkai Wang, Yuanqi Du, Soha Hassoun, Li-Ping Liu

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Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Jul 17, 2023
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Haiyang Yu, YuQing Xie, Xiang Fu, Alex Strasser, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik Bekkers, Michael Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, Shuiwang Ji

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MUBen: Benchmarking the Uncertainty of Pre-Trained Models for Molecular Property Prediction

Jun 14, 2023
Yinghao Li, Lingkai Kong, Yuanqi Du, Yue Yu, Yuchen Zhuang, Wenhao Mu, Chao Zhang

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Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model

Apr 17, 2023
Chenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik

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A new perspective on building efficient and expressive 3D equivariant graph neural networks

Apr 07, 2023
Weitao Du, Yuanqi Du, Limei Wang, Dieqiao Feng, Guifeng Wang, Shuiwang Ji, Carla Gomes, Zhi-Ming Ma

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Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction

Feb 03, 2023
Junwen Bai, Yuanqi Du, Yingheng Wang, Shufeng Kong, John Gregoire, Carla Gomes

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GAUCHE: A Library for Gaussian Processes in Chemistry

Dec 06, 2022
Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss, Aditya Ravuri, Sang Truong, Bojana Rankovic, Yuanqi Du, Arian Jamasb, Julius Schwartz, Austin Tripp, Gregory Kell, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Alpha A. Lee, Philippe Schwaller, Jian Tang

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