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cs.LG2026
How Molecular Generative Models Organize Molecular Identity
Raul Ortega-Ochoa, Tejs Vegge, Jens S. Bakander +3
Generative models for matter are often evaluated as samplers over output representations, and their latent spaces are commonly used as proxies for navigating chemical space. Much l…
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…