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arXiv (Cornell University)
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
March 2025 • Mohit Pandey, Gopeshh Subbaraj, Artem Cherkasov, Martin Ester, Emmanuel Bengio
Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework often restrict exploration by using predefined molecular fragments as building blocks, limiting the chemical space that can be accessed. In this work, we introduce Atomic GFlowNets (A-GFNs), a foundational generative model leveraging individual atoms as building blocks to explo…
Generative Grammar
Computer Science
Artificial Intelligence
Theoretical Computer Science
Mathematics
Geometry