Neural scaling laws for phenotypic drug discovery
Keywords: Drug discovery, neural scaling laws, small molecules, phenotypic screening
TL;DR: With the right the design, deep neural networks can reliably discover and predictably improve at phenotypic small molecule drug discovery.
Abstract: Recent breakthroughs by deep neural networks (DNNs) in natural language processing (NLP) and computer vision have been driven by a scale-up of models and data rather than the discovery of novel computing paradigms. Here, we investigate if scale can have a similar impact for models designed to aid small molecule drug discovery. We address this question through a large-scale and systematic analysis of how DNN size, data diet, and learning routines interact to impact accuracy on our Phenotypic Chemistry Arena (Pheno-CA) benchmark — a diverse set of drug discovery tasks posed on image-based high content screening data. Surprisingly, we find that DNNs explicitly supervised to solve tasks in the Pheno-CA do not continuously improve as their data and model size is scaled-up. To address this issue, we introduce a novel precursor task, the Inverse Biological Process (IBP), which is designed to resemble the causal objective functions that have proven successful for NLP. We indeed find that DNNs first trained with IBP then probed for performance on the Pheno-CA significantly outperform task-supervised DNNs. More importantly, the performance of these IBP-trained DNNs monotonically improves with data and model scale. Our findings reveal that the DNN ingredients needed to accurately solve small molecule drug discovery tasks are already in our hands, and project how much more experimental data is needed to achieve any desired level of improvement. We release our Pheno-CA benchmark and code to encourage further study of neural scaling laws for small molecule drug discovery.
Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)
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Submission Number: 2922
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