Research Topic
transfer learning
4 publications exploring this topic
2024
2024
De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning
Digital Discovery, 3, 410–421 (2024)
Generative Ai
The RRCGAN, validated through DFT, demonstrates success in generating chemically valid molecules targeting energy gap values with 75% of the generated molecules have RE of <20% of the targeted values.
2019
2019
cited531
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Nature Communications, 10 (2019)
Quantum Chemistry
Ml Potentials
Abstract Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist’s toolset.
2019
cited5
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
(2019)
Quantum Chemistry
Ml Potentials
Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist's toolset.
2019
cited5
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
(2019)
Quantum Chemistry
Ml Potentials
Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist's toolset.