Keir Adams

1. Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
   2023/07/17 by Xuan Zhang, Zhang, Xuan, Limei Wang +123 · 1 voice · 18 citations
   #cs.LG #physics.comp-ph
2. Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
   2021/10/08 by Keir Adams, Lagnajit Pattanaik, Adams, Keir +3 · 4 citations
   Chemistry · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Molecular spectroscopy and chirality
3. ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
   2024/10/22 by Keir Adams, Adams, Keir, Kento Abeywardane +6 · 1 voice · 5 citations
   Computer Science · #Computational Drug Discovery Methods #cs.LG #q-bio.BM
4. Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
   2023/09/29 by Yanqiao Zhu, Zhu, Yanqiao, JeeHyun Hwang +23 · 2 citations
   Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Various Chemistry Research Topics