Hugging Face Trending Papers

How to Spend Your Oracle Budget: Practical Guidance for Protein Structure Prediction Models

Foundation models for protein structure prediction remain unreliable on certain targets. External oracles can flag and correct these failures, but biological oracles are expensive, making oracle budget a critical constraint.

arXiv Machine Learning
Jun 9

Constraint-Aware Optimization for Robust Protein Stability Prediction

arXiv:2606. 08100v1 Announce Type: new Abstract: Multimodal $\Delta\Delta G$ predictors integrating protein language models with inverse-folding representations achieve strong in-distribution accuracy on the Megascale dataset but exhibit limited robustness on out-of-distribution (OOD) proteins, persistent forward-reverse bias on paired-mutation benchmarks, and under-representation of rare stabilizing mutations.

By A Shivram, Aneesh S. Chivukula, Manik Gupta, Sourav Chowdhury
Hugging Face Trending Papers
Jul 29

Q-Steer: Action-Value Guidance for Molecular Policy Optimization

Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback interface makes molecular policy optimization myopic: an optimizer can learn that a molecule was good without knowing which intermediate actions made it good.