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Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias
Abstract: Organic synthesis remains a major challenge in drug discovery. Although a plethora of machine learning models have been proposed as solutions in the literature, they suffer from being opaque black-boxes. It is neither...
Liquid water contains the building blocks of diverse ice phases
Abstract: Water molecules can arrange into a liquid with complex hydrogen-bond networks and at least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a puzzle how or whether this multitude of...
Revealing the intrinsic nature of the mid-gap defects in amorphous Ge 2 Sb 2 Te 5
Abstract: Understanding the relation between the time-dependent resistance drift in the amorphous state of phase-change materials and the localised states in the band gap of the glass is crucial for the development of memory...
Machine learning in chemical reaction space
Abstract: Chemical compound space refers to the vast set of all possible chemical compounds, estimated to contain 1060 molecules. While intractable as a whole, modern machine learning (ML) is increasingly capable of accurately...
Electrostatic force driven helium insertion into ammonia and water crystals under pressure
Yihong Bai, Zhen Liu, Jorge Botana, Dadong Yan, Hai-Qing Lin, Jian Sun, Chris J. Pickard, Richard J. Needs, Mao-Sheng Miao
Sep 01, 2020
Abstract: Helium, ammonia and ice are among the major components of giant gas planets, and predictions of their chemical structures are therefore crucial in predicting planetary dynamics. Here we demonstrate a strong driving...