Biology | Chemistry | Molecular Dynamics An Efficient Path Classification Algorithm Based on Variational Autoencoder to Identify Metastable Path Channels for Complex Conformational Changes. June 29, 2023
Materials Science | Polymer Chemistry High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning. June 20, 2023
Chemistry | Engineering | Physics Physics-Informed Neural Networks with Group Contribution Methods. June 9, 2023
Chemistry | Computational Science | Materials Science Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning. May 16, 2023
Chemistry | Computational Chemistry | Machine Learning Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. May 3, 2023
Chemistry | Materials Science Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength. April 17, 2023
Chemistry Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations. April 17, 2023
Chemistry | Machine Learning | Materials Science Geometric Deep Learning for Molecular Crystal Structure Prediction. April 13, 2023
Bioinformatics | Enzyme Engineering Super High-Throughput Screening of Enzyme Variants by Spectral Graph Convolutional Neural Networks. March 24, 2023
Chemistry | Materials Science Enhancing the Performance of Global Optimization of Platinum Cluster Structures by Transfer Learning in a Deep Neural Network. March 14, 2023