Chemistry | Materials Science | Renewable Energy Enhanced Design of Kesterite Solar Cells through High-Throughput Screening and Machine Learning Approaches. September 26, 2024
Chemistry | Computational Chemistry | Physical Chemistry Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potential-Based Enhanced Sampling Simulations. September 23, 2024
Chemistry | Materials Science | Physics Accelerating Global Search of Large-Sized Silver Clusters Using Cluster Graph Attention Network. August 30, 2024
Bioinformatics | Drug Development | Pharmacology Efficient Deep Model Ensemble Framework for Drug-Target Interaction Prediction. July 22, 2024
Computational Chemistry | Quantum Chemistry Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer. July 1, 2024
Artificial Intelligence | Chemistry | Physcial Chemistry General Aqueous System Simulation through an AI-Embedded Metaverse Chemistry Laboratory. May 30, 2024
Artificial Intelligence | Chemistry | Materials Science Molecular Autonomous Pathfinder Using Deep Reinforcement Learning. May 9, 2024
Catalysis | Chemical Engineering Bird’s-Eye View of the Activity Distribution on a Catalyst Surface via a Machine Learning-Driven Adequate Sampling Algorithm. April 25, 2024
Chemistry | Electronic Engineering | Materials Science Precise Regulation on the Bond Dissociation Energy of Exocyclic C-N Bonds in Various N-Heterocycle Electron Donors via Machine Learning. April 16, 2024
Chemistry | Material Science Investigation of the Degradation of LiPF in Polar Solvents through Deep Potential Molecular Dynamics. April 5, 2024
Chemistry | Computer Science Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model. April 3, 2024
Machine Learning | Materials Science Toward Interpreting the Thermally Activated β Dynamics in Metallic Glass Using the Structural Constraint Neural Network. March 15, 2024