"molecular graph generation" Papers

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BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning

Artem Zholus, Maksim Kuznetsov, Roman Schutski et al.

AAAI 2025paperarXiv:2406.03686
15
citations

Flatten Graphs as Sequences: Transformers are Scalable Graph Generators

Dexiong Chen, Markus Krimmel, Karsten Borgwardt

NEURIPS 2025arXiv:2502.02216
4
citations

Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space

Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer et al.

ICLR 2025arXiv:2406.10513
5
citations

Interpreting Equivariant Representations

Andreas Abildtrup Hansen, Anna Calissano, Aasa Feragen

ICML 2024arXiv:2401.12588
2
citations