近日,来自美国卡内基梅隆大学的Shuhao Zhang,洛斯阿拉莫斯国家实验室的Nicholas Lubbers, Richard A. Messerly & Justin S. Smith等人在 Nature Chemistry 期刊发表了题为“Exploring the frontiers of condensed-phaseb chemistry with a general reactive machine learning potential”的论文,本文讨论了开发一种用于研究...
近日,来自美国卡内基梅隆大学的Shuhao Zhang,洛斯阿拉莫斯国家实验室的Nicholas Lubbers, Richard A. Messerly & Justin S. Smith等人在Nature Chemistry期刊发表了题为“Exploring the frontiers of condensed-phasebchemistrywith a general reactive machine learning potential”的论文,本文讨论了开发一种用于研究凝聚相系...
“If the reactant molecules are rotated, then in principle, before and after this rotation they can still undergo the same chemical reaction. But in the traditional machine-learning approach, the model will see these as two different reactions. That makes the machine-learning trainin...
Synergy of quantum chemistry and machine learning.aForward model: ML predicts chemical properties based on reference calculations. If another property is required, an additional ML model has to be trained.bHybrid model: ML predicts the wavefunction. All ground state properties can be calculated and ...
Fig2. Simplified representation of accuracy and computational cost (timing) for various quantum chemistry and machine learning methods.(Cao et al. 2019) However, DFT costs time and resource to do self-converge field calculation. With different purposes, there are both ML-MM and ML-DFT methods ...
Machine learning advancements in organic synthesis: A focused exploration of artificial intelligence applications in chemistry Rizvi Syed Aal E Ali†, Jiaolong Meng†, Muhammad Ehtisham Ibraheem Khan, Xuefeng Jiang* 【长按识别,直达原文】 来源:化学深耕堂...
Chemistry and machine learning Guest Edited by Marcus Tullius Scotti and Renjith Thomas Drug delivery systems Guest Edited by Jayanta Kumar Patra Click here for all journal collections Articles Recent Most accessed The clean analysis process of Mn2+for industries: a comparative study on direct determin...
In this work, we combined quantum chemistry and machine learning (ML) to study the first hyperpolarizability ( β ) in [2.2]paracyclophane-containing push–pull compounds with various terminal donor/acceptor pairs and molecular lengths. To generate reference β values for ML, the ab initio ...
the Present State of Research on Artificial Intelligence and Machine Learning in Chemistry#My Recent Research Contributions to Artificial Intelligence and Machine Learning in Chemistry#Outlook on Future Developments of Research on Artificial Intelligence and Machine Learning in Chemistry#Acknowledgments#...
In this collection we highlight a selection of recent computational studies published in Nature Communications, featuring advances in computational chemistry methods and progress towards machine learning approaches.