Ultrahigh-Throughput Experimentation for Information-Rich Chemical Synthesis.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00119
Abstract: ConspectusThe incorporation of data science is revolutionizing organic chemistry. It is becoming increasingly possible to predict reaction outcomes with accuracy, computationally plan new retrosynthetic routes to complex molecules, and design molecules with sophisticated functions. Critical… read more here.
Keywords: chemistry; throughput experimentation; reaction; synthesis ... See more keywords
Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d1sc06515g
Abstract: Machine learning (ML) methods have great potential to transform chemical discovery by accelerating the exploration of chemical space and drawing scientific insights from data. However, modern chemical reaction ML models, such as those based on… read more here.
Keywords: reaction; unsupervised contrastive; machine learning; chemical reaction ... See more keywords