Fundamental and Applied Chemical Kinetics
Biblio Author: Regina Barzilay
-
20212021
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Advances in Neural Information Processing Systems34 -
2020
- Thomas J. Struble
- Juan C. Alvarez
- Scott P. Brown
- Milan Chytil
- Justin Cisar
- Renee L. DesJarlais
- Ola Engkvist
- Scott A. Frank
- Daniel R. Greve
- Daniel J. Griffin
- Xinjun Hou
- Jeffrey W. Johannes
- Constantine Kreatsoulas
- Brian Lahue
- Miriam Mathea
- Georg Mogk
- Christos A. Nicolaou
- Andrew D. Palmer
- Daniel J. Price
- Richard I. Robinson
- Sebastian Salentin
- Li Xing
- Tommi S. Jaakkola
- William H. Green
- Regina Barzilay
- Connor W. Coley
- Klavs F. Jensen
2020Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Journal of Medicinal Chemistry638667–8682 -
2019
-
2017
-
20172017
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Journal of Chemical Information & Modeling571757-1772