Updated weekly. Details via Crossref

Crossref	Google Scholar
5	Search

2025	Reaction-conditioned generative model for catalyst design and optimization with CatDRX Communications Chemistry Apakorn Kengkanna, Yuta Kikuchi, Takashi Niwa, Masahito Ohue
2025	Accelerating Transition State Search and Ligand Screening for Organometallic Catalysis with Reactive Machine Learning Potential Journal of Chemical Theory and Computation Kun Tang, Yujing Zhao, Lei Zhang, Jian Du, Qingwei Meng, Qilei Liu
2025	Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets JACS Au Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano, Alessandro Lunghi
2025	Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning Journal of the American Chemical Society Jacob W. Toney, Roland G. St. Michel, Aaron G. Garrison, Ilia Kevlishvili, Heather J. Kulik
2025	Machine Learning in Homogeneous Catalysis: Basic Concepts and Best Practices ACS Catalysis David Dalmau, Susana García-Abellán, Juan V. Alegre-Requena