Test-Time Training Scaling Laws for Chemical Exploration in Drug Design (2501.19153v2)

Abstract: Chemical LLMs (CLMs) leveraging reinforcement learning (RL) have shown promise in de novo molecular design, yet often suffer from mode collapse, limiting their exploration capabilities. Inspired by Test-Time Training (TTT) in LLMs, we propose scaling TTT for CLMs to enhance chemical space exploration. We introduce MolExp, a novel benchmark emphasizing the discovery of structurally diverse molecules with similar bioactivity, simulating real-world drug design challenges. Our results demonstrate that scaling TTT by increasing the number of independent RL agents follows a log-linear scaling law, significantly improving exploration efficiency as measured by MolExp. In contrast, increasing TTT training time yields diminishing returns, even with exploration bonuses. We further evaluate cooperative RL strategies to enhance exploration efficiency. These findings provide a scalable framework for generative molecular design, offering insights into optimizing AI-driven drug discovery.