no code implementations • 25 Sep 2023 • Julio J. Valdés, Alain B. Tchagang
Understanding the structure and characteristics of this kind of data is important when predicting the atomic composition from the properties in inverse molecular designs.
1 code implementation • 20 Apr 2020 • Alain B. Tchagang, Ahmed H. Tewfik, Julio J. Valdés
In all, in this study, we show that the new QM-SP-ML model represents a powerful technique for molecular forward design.
Chemical Physics Materials Science Computational Physics Quantum Physics