MIT

Biblio Author: Lagnajit Pattanaik

2021
2021

GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles

Advances in Neural Information Processing Systems

34
2020
2020

Message Passing Networks for Molecules with Tetrahedral Chirality
2021
2021

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

Chemical Science

12

2198-2208
2020
2020

Generating Transition States of Isomerization Reactions with Deep Learning

Physical Chemistry Chemical Physics

22

23618-23626
2020
2020

Deep Learning of Activation Energies

Journal of Physical Chemistry Letters

11

2992-2997
2020
2020

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Scientific Data

7

137