Optimal transport for generating transition states in chemical reactions
Chenru Duan(DeepBiome Therapeutics (United States)), Heather J. Kulik(Massachusetts Institute of Technology), Haojun Jia(Massachusetts Institute of Technology), Evangelos A. Theodorou(Georgia Institute of Technology), Carla P. Gomes(Cornell University), Tianrong Chen(Southeast University), Yuanqi Du(Cornell University), Qiyuan Zhao(University of Michigan), Guan-Horng Liu(Georgia Institute of Technology)
Cited by 26
Related Papers
Scientific discovery in the age of artificial intelligence
|Nature|2023|1.6k
The eBird enterprise: An integrated approach to development and application of citizen science
|Biological Conservation|2013|1.1k
Structure-based drug design with equivariant diffusion models
|Nature Computational Science|2024|162
Machine learning-aided generative molecular design
|Nature Machine Intelligence|2024|142
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
|Journal of Chemical Theory and Computation|2017|137