Detalhe da pesquisa
1.
Chemprop: A Machine Learning Package for Chemical Property Prediction.
J Chem Inf Model
; 64(1): 9-17, 2024 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38147829
2.
Characterizing Uncertainty in Machine Learning for Chemistry.
J Chem Inf Model
; 63(13): 4012-4029, 2023 07 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37338239
3.
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures.
J Am Chem Soc
; 144(24): 10785-10797, 2022 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35687887
4.
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.
J Chem Inf Model
; 62(3): 433-446, 2022 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35044781
5.
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents.
J Phys Chem B
; 127(47): 10151-10170, 2023 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37966798
6.
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back.
Science
; 382(6677): eadi1407, 2023 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38127734