Using small database and energy descriptors to predict molecular thermodynamic energies through mediated learning models

• Main Authors: Chen, Chao, Deng, Siyan, Li, Shuzhou
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2024
• Subjects: Engineering; Mediated machine learning; Thermodynamic quantities
• Online Access: https://hdl.handle.net/10356/179404
• Institution: Nanyang Technological University

Delta machine learning (DML) models have paved a new way to obtaining high fidelity ab initio simulation results of materials by using quantities with lower computational cost as learning materials. However, the low out-of-sample extrapolative ability and the requirement of large training sets have...