Frontiers Unifying complexity science and machine learning
Large-scale chemical language representations capture molecular structure and properties
Frontiers Paradigm Shift: The Promise of Deep Learning in Molecular Systems Engineering and Design
Machine learning directed multi-objective optimization of mixed variable chemical systems - ScienceDirect
Advances of machine learning in molecular modeling and simulation - ScienceDirect
Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning
Electronics, Free Full-Text
Chemical reaction networks and opportunities for machine learning
Frontiers Machine learning in toxicological sciences: opportunities for assessing drug toxicity
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
MIT Researchers Have Developed a Unified Framework that Uses Machine Learning to Simultaneously Predict Molecular Properties and Generate New Molecules Using Only a Small Amount of Data for Training - MarkTechPost