NeoGen

An ongoing side research project on drug interaction: given a molecular structure, predict how a compound is absorbed and cleared, and how two drugs taken together change each other's behaviour. Machine-learned property models feed a simulation of the body over time, so a prediction comes with a mechanism rather than a label.

Benchmark v1.2.0: 79.4% of predictions land within 2-fold of published values, and roughly 80% within 2× across 30 clinically studied drug pairs. The harness prints its own failures — theophylline, atorvastatin, metoprolol. Evaluation design reviewed with Dr. Joga Gobburu, former Director of the FDA Division of Pharmacometrics.

The benchmark harness prints its own misses. Worst offenders in v1.2.0: theophylline, atorvastatin, metoprolol. They stay in the report because a benchmark that hides its failures is marketing.