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mc-dropout

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knowledge-surrogate-opt

A transformative approach to manufacturing optimization, focusing on the textile forming process. This research synergizes domain-specific knowledge with simulation modeling and introduces Bayesian optimization for efficient parameter space exploration.

  • Updated Jan 12, 2024
  • Python

Active learning framework for high-throughput virtual screening — GIN surrogate model with MC-Dropout uncertainty, Thompson Sampling acquisition, and plug-in docking oracles (QED mock · AutoDock Vina · Glide). Recovers >95% of top-1% hits while docking only ~6% of the library. Based on Graff, Shakhnovich & Coley, Chem. Sci. 2021.

  • Updated Jun 25, 2026

📊 Explore Bayesian statistics and econometrics with training materials designed for quantitative analysts and grad students in machine learning.

  • Updated Jun 30, 2026
  • Jupyter Notebook

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