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1.
Benchmark study on deep neural network potentials for small organic molecules.
J Comput Chem
; 43(5): 308-318, 2022 02 15.
Article
in English
| MEDLINE | ID: mdl-34870332
2.
MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards.
J Chem Inf Model
; 61(12): 5815-5826, 2021 12 27.
Article
in English
| MEDLINE | ID: mdl-34866384
3.
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.
J Comput Chem
; 41(8): 790-799, 2020 Mar 30.
Article
in English
| MEDLINE | ID: mdl-31845368
4.
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning.
J Phys Chem B
; 127(48): 10295-10303, 2023 Dec 07.
Article
in English
| MEDLINE | ID: mdl-38013420
5.
Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines.
Sci Rep
; 13(1): 21069, 2023 11 29.
Article
in English
| MEDLINE | ID: mdl-38030689
6.
MEMES: Machine learning framework for Enhanced MolEcular Screening.
Chem Sci
; 12(35): 11710-11721, 2021 Sep 15.
Article
in English
| MEDLINE | ID: mdl-34659706
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