Found 6 results
Filters: Author is Lagnajit Pattanaik [Clear All Filters]
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34. 2021.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.. 2021.
Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.. 2020.
Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.. 2020.