论文与出版物 Token-level Direct Preference Optimization Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang ICML 2024 | April 2024
论文与出版物 Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction He Zhang, Chang Liu, Zun Wang, Xinran wei, Siyuan Liu, Nanning Zheng, Bin Shao, Tie-Yan Liu ICML 2024 | March 2024
论文与出版物 Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning He Zhang, Siyuan Liu, Jiacheng You, Chang Liu, Shuxin Zheng, Ziheng Lu, Tong Wang, Nanning Zheng, Bin Shao Nature Computational Science | March 2024
论文与出版物 Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates Cotter, E, Felix Pultar, Riniker, S. Chemistry-A European Journal | January 2024
论文与出版物 Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing Yusong Wang, Tong Wang, Shaoning Li, Xinheng He, Mingyu Li, Zun Wang, Nanning Zheng, Bin Shao, Tie-Yan Liu Nature Communications | January 2024, 第 15 卷(313)
论文与出版物 CREaTor: zero-shot cis-regulatory pattern modeling with attention mechanisms. Genome Biology Yongge Li, Fusong Ju, Zhiyuan Chen, Yiming Qu, Huanhuan Xia, Liang He, Jianwei Zhu, Lijun Wu, Bin Shao, Pan Deng Genome biology | November 2023
论文与出版物 Re-evaluating Retrosynthesis Algorithms with Syntheseus Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler Faraday Discussions | October 2023
论文与出版物 MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith ICLR 2024 | October 2023 Github
论文与出版物 Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning Shuxin Zheng, Jiyan He, Chang Liu, Yu Shi, Ziheng Lu, Weitao Feng, Fusong Ju, Jiaxi Wang, Jianwei Zhu, Yaosen Min, He Zhang, Shidi Tang, Hongxia Hao, Peiran Jin, Chi Chen, Frank Noé, Haiguang Liu, Tie-Yan Liu June 2023 arXiv | June 2023 视频
论文与出版物 Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, Ryota Tomioka NeurIPS 2023 | February 2023
微软研究院
微软研究院