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1.
SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning.
J Chem Inf Model
; 62(17): 3948-3960, 2022 09 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-36044610
2.
Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining.
J Chem Inf Model
; 62(19): 4702-4712, 2022 Oct 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-36122418
3.
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition.
J Chem Inf Model
; 61(9): 4210-4223, 2021 09 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34387994
4.
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset.
J Phys Chem A
; 124(47): 9854-9866, 2020 Nov 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33174750
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