日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy

复杂氧化物中稀土离子的原子有序性:通往磁外延各向异性的途径

Kaczmarek, Allison C; Rosenberg, Ethan R; Song, Yixuan; Ye, Kevin; Winter, Gavin A; Penn, Aubrey N; Gomez-Bombarelli, Rafael; Beach, Geoffrey S D; Ross, Caroline A

Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity

利用图神经网络分析晶体结构:捕捉周期性的局限性和机遇

Gong, Sheng; Yan, Keqiang; Xie, Tian; Shao-Horn, Yang; Gomez-Bombarelli, Rafael; Ji, Shuiwang; Grossman, Jeffrey C

Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery

基于化学信息的机器学习在聚合物电解质发现中的应用

Bradford, Gabriel; Lopez, Jeffrey; Ruza, Jurgis; Stolberg, Michael A; Osterude, Richard; Johnson, Jeremiah A; Gomez-Bombarelli, Rafael; Shao-Horn, Yang

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low-Data Regime

模型集成方法可在低数据条件下实现化学可解构热固性树脂的数据驱动性能预测

AlFaraj, Yasmeen S; Mohapatra, Somesh; Shieh, Peyton; Husted, Keith E L; Ivanoff, Douglass G; Lloyd, Evan M; Cooper, Julian C; Dai, Yutong; Singhal, Avni P; Moore, Jeffrey S; Sottos, Nancy R; Gomez-Bombarelli, Rafael; Johnson, Jeremiah A

Effect of Framework Composition and NH(3) on the Diffusion of Cu(+) in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

利用机器学习加速分子动力学预测骨架组成和NH(3)对Cu-CHA催化剂中Cu(+)扩散的影响

Millan, Reisel; Bello-Jurado, Estefanía; Moliner, Manuel; Boronat, Mercedes; Gomez-Bombarelli, Rafael