948 citations · 2.2k across the 33 of their papers we have counts for
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cs.LG2024★ 1 cited
MolMiner: Toward Controllable, 3D-Aware, Fragment-Based Molecular Design
Raul Ortega-Ochoa, Tejs Vegge, Jes Frellsen
We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports high-dimensional conditional control over t…
physics.chem-ph2024★ 249 cited
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…