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

• المؤلفون الرئيسيون: Chen, Chao, Deng, Siyan, Li, Shuzhou
• مؤلفون آخرون: School of Materials Science and Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2024
• الموضوعات: Engineering; Mediated machine learning; Thermodynamic quantities
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/179404

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...