Apr 8, 2021
Until today, all the available therapeutics are designed by human experts, with no help from AI tools. This reliance on human knowledge and dependence on large-scale experimentations result in prohibitive development cost and high failure rate. Recent developments in machine learning algorithms for molecular modeling aim to transform this field. In my talk, I will present state-of-the-art approaches for property prediction and de-novo molecular generation, describing their use in drug design. In addition, I will highlight unsolved algorithmic questions in this field, including confidence estimation, pretraining, and deficiencies in learned molecular representations.
The ACM Conference on Health, Inference, and Learning (CHIL), targets a cross-disciplinary representation of clinicians and researchers (from industry and academia) in machine learning, health policy, causality, fairness, and other related areas.
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