118 citations · 172 across the 3 of their papers we have counts for
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cs.LG2020★ 118 cited
Molecular representation learning with language models and domain-relevant auxiliary tasks
Benedek Fabian, Thomas Edlich, Héléna Gaspar +4
We apply a Transformer architecture, specifically BERT, to learn flexible and high quality molecular representations for drug discovery problems. We study the impact of using diffe…
cs.LG2018★ 53 cited
DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation
Rim Assouel, Mohamed Ahmed, Marwin H Segler +2
Generating novel molecules with optimal properties is a crucial step in many industries such as drug discovery. Recently, deep generative models have shown a promising way of perfo…