3 papers
q-bio.QM2020
Autonomous discovery in the chemical sciences part II: Outlook
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary…
q-bio.QM2020
Autonomous discovery in the chemical sciences part I: Progress
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this first part, we describe a classification for discov…
cs.LG2019
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang, Kyle Swanson, Wengong Jin +12
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising res…