Chemical complexity challenge: Is multi‐instance machine learning a solution? - Zankov - 2024 - WIREs Computational Molecular Science - Wiley Online Library

Machine Learning in Chemistry (@ML_Chem) / X

Machine Learning in Chemical Engineering: Strengths, Weaknesses, Opportunities, and Threats - ScienceDirect

Machine Learning in Chemistry (@ML_Chem) / X

Machine learning directed multi-objective optimization of mixed variable chemical systems - ScienceDirect

Inverse design of 3d molecular structures with conditional generative neural networks

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Is Machine Learning Going to Replace Computational Chemists?

Frontiers Machine learning in toxicological sciences: opportunities for assessing drug toxicity

Electronics, Free Full-Text

Machine learning directed multi-objective optimization of mixed variable chemical systems - ScienceDirect

Shyue Ping Ong on LinkedIn: Robust Training of Machine Learning Interatomic Potentials with…

Accurate prediction of molecular properties and drug targets using a self-supervised image representation learning framework