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Accurately predicting solvation free energy in aqueous and organic solvents beyond 298 K by combining deep learning and the 1D reference interaction site model
- Source :
- Digital Discovery. 2:177-188
- Publication Year :
- 2023
- Publisher :
- Royal Society of Chemistry (RSC), 2023.
-
Abstract
- pyRISM combines physics-based calculations and deep learning to rapidly predict solvation free energy in different solvents and temperatures without reparameterization.
Details
- ISSN :
- 2635098X
- Volume :
- 2
- Database :
- OpenAIRE
- Journal :
- Digital Discovery
- Accession number :
- edsair.doi...........f6086503d61c6d33885acafec26b735d