T Jin, Q Zhao, AB Schofield, BM Savoie - 2023 - chemrxiv.org
Deductive solution strategies are required in prediction scenarios that are under determined, when contradictory information is available, or more generally wherever one-to-many non …
T Jin, BM Savoie - Annual Review of Chemical and Biomolecular …, 2023 - annualreviews.org
Contemporary machine learning algorithms have largely succeeded in automating the development of mathematical models from data. Although this is a striking accomplishment …
Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have …
The recent synergy of machine learning (ML) with molecular synthesis has emerged as an increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
Machine learning models are increasingly being utilized to predict outcomes of organic chemical reactions. A large amount of reaction data is used to train these models, which is in …
Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have …
Machine learning has been successfully applied in recent years to screen materials for a variety of applications. However, despite recent advances, most screening-based machine …
Conspectus Numerous disciplines, such as image recognition and language translation, have been revolutionized by using machine learning (ML) to leverage big data. In organic …
K Jorner - Chimia, 2023 - research-collection.ethz.ch
Machine learning has been used to study chemical reactivity for a long time in fields such as physical organic chemistry, chemometrics and cheminformatics. Recent advances in …