Computational design and property predictions for two-dimensional nanostructures
Sign Up to like & getrecommendations! Published in 2018 at "Materials Today"
DOI: 10.1016/j.mattod.2018.03.003
Abstract: Abstract Recent success in isolating and growing various two-dimensional (2D) materials with intriguing properties has pushed forward the search for new 2D nanostructures with novel properties. Current experimental trial-and-error methods face the fundamental challenges of… read more here.
Keywords: computational design; dimensional nanostructures; two dimensional; design property ... See more keywords
PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.1c00691
Abstract: Deep learning has been successfully applied to structure-based protein–ligand affinity prediction, yet the black box nature of these models raises some questions. In a previous study, we presented KDEEP, a convolutional neural network that predicted… read more here.
Keywords: property predictions; glimpse understanding; playmolecule glimpse; understanding protein ... See more keywords
Accurate Physical Property Predictions via Deep Learning
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27051668
Abstract: Neural networks and deep learning have been successfully applied to tackle problems in drug discovery with increasing accuracy over time. There are still many challenges and opportunities to improve molecular property predictions with satisfactory accuracy… read more here.
Keywords: network; property predictions; accurate physical; deep learning ... See more keywords