M
Mark P. Waller
Researcher at Shanghai University
Publications - 61
Citations - 4436
Mark P. Waller is an academic researcher from Shanghai University. The author has contributed to research in topics: Charge density & QM/MM. The author has an hindex of 24, co-authored 60 publications receiving 3403 citations. Previous affiliations of Mark P. Waller include University of Southampton & Australian Nuclear Science and Technology Organisation.
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Planning chemical syntheses with deep neural networks and symbolic AI
TL;DR: This work combines Monte Carlo tree search with an expansion policy network that guides the search, and a filter network to pre-select the most promising retrosynthetic steps that solve for almost twice as many molecules, thirty times faster than the traditional computer-aided search method.
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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
TL;DR: This work shows that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language processing, and demonstrates that the properties of the generated molecules correlate very well with those of the molecules used to train the model.
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Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
TL;DR: It is reported that deep neural networks can learn to resolve reactivity conflicts and to prioritize the most suitable transformation rules.
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Hybrid density functional theory for π-stacking interactions : application to benzenes, pyridines, and DNA bases
TL;DR: The net result is that the BH&H functional, presumably due to fortuitous cancellation of errors, provides a pragmatic, computationally efficient quantum mechanical tool for the study of large π‐stacked systems such as DNA.
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Modelling Chemical Reasoning to Predict and Invent Reactions
TL;DR: In this article, a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions is constructed, which represents the bulk of all chemical reactions ever published in the scientific literature.