机器学习在新材料筛选方面的应用进展

[11] Machine learning accelerated calculation and design of electrocatalysts for CO2 reduction [J]. SMARTMAT, 2022, 3 (01): : 68 - 83

[12] High-Efficiency Non-Fullerene Acceptors Developed by Machine Learning and Quantum Chemistry [J]. ADVANCED SCIENCE, 2022, 9 (06)

[13] Machine learning in combinatorial polymer chemistry[J] . Gormley Adam J,Webb Michael A.Nature reviews. Materials . 2021

[14] Bayesian reaction optimization as a tool for chemical synthesis [J]. NATURE, 2021, 590 (7844) : 89 - +

[15] Origins of structural and electronic transitions in disordered silicon [J]. NATURE, 2021, 589 (7840) : 59 - +

[16] A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 124 (41) : 22471 - 22478

[17] Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium-Boron-Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes [J]. ACS APPLIED MATERIALS & INTERFACES, 2020, 12 (34) : 37957 - 37966

[18] Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides[J] . Yuanmiao Sun,Hanbin Liao,Jiarui Wang,Bo Chen,Shengnan Sun,Samuel Jun Hoong Ong,Shibo Xi,Caozheng Diao,Yonghua Du,Jia-Ou Wang,Mark B. H. Breese,Shuzhou Li,Hua Zhang,Zhichuan J. Xu.Nature Catalysis . 2020 (7)

[19] Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts [J]. NATURE COMMUNICATIONS, 2020, 11 (01)

[20] Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (07) : 3398 - 3407

[11] Machine learning accelerated calculation and design of electrocatalysts for CO2 reduction [J]. SMARTMAT, 2022, 3 (01): : 68 - 83

[12] High-Efficiency Non-Fullerene Acceptors Developed by Machine Learning and Quantum Chemistry [J]. ADVANCED SCIENCE, 2022, 9 (06)

[13] Machine learning in combinatorial polymer chemistry[J] . Gormley Adam J,Webb Michael A.Nature reviews. Materials . 2021

[14] Bayesian reaction optimization as a tool for chemical synthesis [J]. NATURE, 2021, 590 (7844) : 89 - +

[15] Origins of structural and electronic transitions in disordered silicon [J]. NATURE, 2021, 589 (7840) : 59 - +

[16] A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 124 (41) : 22471 - 22478

[17] Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium-Boron-Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes [J]. ACS APPLIED MATERIALS & INTERFACES, 2020, 12 (34) : 37957 - 37966

[18] Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides[J] . Yuanmiao Sun,Hanbin Liao,Jiarui Wang,Bo Chen,Shengnan Sun,Samuel Jun Hoong Ong,Shibo Xi,Caozheng Diao,Yonghua Du,Jia-Ou Wang,Mark B. H. Breese,Shuzhou Li,Hua Zhang,Zhichuan J. Xu.Nature Catalysis . 2020 (7)

[19] Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts [J]. NATURE COMMUNICATIONS, 2020, 11 (01)

[20] Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (07) : 3398 - 3407