Chemistry | Materials Science Locating Hydrides in Ligand-Protected Copper Nanoclusters by Deep Learning. September 30, 2021
Chemistry | Computer Science Efficient Exploration of Chemical Space with Docking and Deep Learning. September 30, 2021
Chemistry Prediction of Reaction Yield for Buchwald-Hartwig Cross-coupling Reactions Using Deep Learning. September 29, 2021
Analytical Chemistry | Chemistry Identification of Specific Substances in the FAIMS Spectra of Complex Mixtures Using Deep Learning. September 28, 2021
Chemistry | Materials Science DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers. September 27, 2021
Chemistry | Pharmacology Representation of molecules for drug response prediction. September 27, 2021
Artificial Intelligence | Chemistry Deep learning in retrosynthesis planning: datasets, models and tools. September 27, 2021
Chemistry | Drug design | Pharmaceuticals A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling. September 21, 2021
Chemistry | Materials Science Infusing theory into deep learning for interpretable reactivity prediction. September 7, 2021
Bioinformatics | Chemistry | Pharmacology A review on machine learning approaches and trends in drug discovery. September 2, 2021
Chemistry | Physical Sciences Evidential Deep Learning for Guided Molecular Property Prediction and Discovery. September 2, 2021
Chemistry | Materials Science Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design. September 1, 2021