A Large Scale Investigation of Scaling Limits in Chemical Language Models

Excerpt

arXiv:2508.13408v3 Announce Type: replace Abstract: Chemical Language Models (CLMs) are increasingly used in de novo drug design, driven by recent growth in model scale, compute, and dataset size. However, the relationship between design choices, training dynamics, and downstream generation quality remains poorly understood. We present a compute-controlled scaling study of CLMs comprising more than 30,000 experiments across molecular representations (SMILES, SELFIES, SAFE), tokenizations (atom-l