About
Hi, I’m Anirudh Jain
I’m a PhD student at Aalto University, supervised by Dr. Samuel Kaski, and a ML/AI Scientist at Orion Pharma, where I work on applying machine learning to drug discovery.
My day-to-day work spans predictive models for small molecules, generative AI for molecular design, and Bayesian deep learning. I’m also a core researcher on an AutoML platform for small molecule property prediction. My broader research interests include scalable Bayesian methods, human-in-the-loop machine learning, active learning, and uncertainty quantification.
This Blog
This blog is about exploring novel ways to apply Bayesian machine learning to drug discovery — with a focus on practical implementations that actually work (or don’t). I’ll share quick experiments with recent papers I find exciting, write-ups of my own research, and honest accounts of approaches where we failed to get the results we expected.
Topics include uncertainty quantification, active learning, Gaussian processes, deep kernel learning, generative models, and graph neural networks for chemistry.
Contact
All views and opinions expressed on this blog are my own and do not represent the views of Orion Pharma or Aalto University.