421 citations · 1.2k across the 38 of their papers we have counts for
3 papers · 1 filter
ChemBERTa-2: Towards Chemical Foundation Models
Walid Ahmad, Elana Simon, Seyone Chithrananda +2
Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that…
Score-Based Generative Models for Molecule Generation
Dwaraknath Gnaneshwar, Bharath Ramsundar, Dhairya Gandhi +2
Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows fa…
FastFlows: Flow-Based Models for Molecular Graph Generation
Nathan C. Frey, Vijay Gadepally, Bharath Ramsundar
We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an…