Chemistry | Materials Science Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime. August 23, 2022
Chemistry | Drug Discovery | Pharmacology ComABAN: refining molecular representation with the graph attention mechanism to accelerate drug discovery. August 23, 2022
Chemistry | Pharmacology Deep Learning Promotes the Screening of Natural Products with Potential Microtubule Inhibition Activity. August 22, 2022
Chemistry | Materials Science Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles. August 20, 2022
Chemistry | Environmental Science | Machine Learning Quantum cascade laser imaging (LDIR) and machine learning for the identification of environmentally exposed microplastics and polymers. August 17, 2022
Chemistry | Materials Science Deep learning and inverse discovery of polymer self-consistent field theory inspired by physics-informed neural networks. August 17, 2022
Chemistry | Proteomics | Spectroscopy | Structural Biology The Rise of the Machines in Chemistry. August 17, 2022
Bioinformatics | Chemistry | Pharmacology MoCL: Data-driven Molecular Fingerprint via Knowledge-aware Contrastive Learning from Molecular Graph. August 15, 2022
Biology | Chemistry | Drug Discovery | Pharmacology CSatDTA: Prediction of Drug-Target Binding Affinity Using Convolution Model with Self-Attention. August 12, 2022
Biophysics | Chemistry | Computational Chemistry Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions. August 11, 2022
Chemistry | Pharmaceutical Sciences Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions. August 8, 2022
Bioinformatics | Chemistry MICER: A Pre-trained Encoder-Decoder Architecture for Molecular Image Captioning. August 5, 2022