Summaries of my academic work, long-form articles, tutorials, and miscellaneous notes. Filterable by topic.
A breakdown of Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
a deep dive into how the metrics for ai chemical synthesis are broken, rewarding models for "solving" routes with impossible, hallucinatory chemistry. we present the data and the open-source tools to fix it.
A breakdown of ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
we built an ai steering system for molecular design that efficiently guides a generative model to invent potent, protein-specific molecules, even rediscovering existing drugs from scratch
A breakdown of MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy
we developed a computational shortcut that predicts quantum properties with gold-standard accuracy at a fraction of the cost, making high-precision modeling accessible for larger molecules.
science is infrastructure-constrained, not ideas-constrained. an argument on why better tooling, not smarter models, is the missing link in the AI for Science revolution.
We will see why chemistry could not exist as a science without Born Oppenheimer approximation and what career paths that approximation opens.