246 citations · 1.2k across the 31 of their papers we have counts for
3 papers · 1 filter
Pre-training with Graph Transformers
Jiaming Wang, Thomas Laurent, Xavier Bresson
This article investigates pre-training strategies for graph transformers in the biochemistry domain. By conducting comprehensive experiments, the study reveals that supervised pre-…
Composable Crystals: Controllable Materials Discovery via Concept Learning
Nian Liu, Yuwei Zeng, Ryoji Kubo +7
De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely…
Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement
Nian Liu, Nikita Kazeev, Stephen Gregory Dale +8
De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize th…