292 citations · 440 across the 5 of their papers we have counts for
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cs.CE2022★ 4 cited
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
Gary Tom, Riley J. Hickman, Aniket Zinzuwadia +3
Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not cle…
cs.CE2022★ 28 cited
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Gary Tom +5
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the mos…