192 citations · 195 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 3 cited
Zero Shot Molecular Generation via Similarity Kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia +4
Generative modelling aims to accelerate the discovery of novel chemicals by directly proposing structures with desirable properties. Recently, score-based, or diffusion, generative…
physics.chem-ph2023★ 192 cited
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science
David Peter Kovacs, Ilyes Batatia, Eszter Sara Arany +1
The MACE architecture represents the state of the art in the field of machine learning force fields for a variety of in-domain, extrapolation and low-data regime tasks. In this pap…