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cs.LG2023★ 1 cited
Conformal Drug Property Prediction with Density Estimation under Covariate Shift
Siddhartha Laghuvarapu, Zhen Lin, Jimeng Sun
In drug discovery, it is vital to confirm the predictions of pharmaceutical properties from computational models using costly wet-lab experiments. Hence, obtaining reliable uncerta…
cs.LG2023★ 1 cited
Molecular De Novo Design through Transformer-based Reinforcement Learning
Pengcheng Xu, Tao Feng, Tianfan Fu +2
In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transforme…