PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization

arXiv:2610.19011 · cs.LG, q-bio.QM · Submitted 2026-10-13 · Read on arXiv

cs.LG, q-bio.QM

Submitted: 2026-10-13

Updated: 2026-10-13

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Benchmarking — 1× in this paper · explained in 4 episodes
• Generalization — 1× in this paper · explained in 13 episodes

Related papers

• Polynomial-Augmented Neural Networks (PANNs) with Weak Orthogonality Constraints for Enhanced Function and PDE Approximation
• AIRL-S: Unifying Reinforcement Learning and Search-Based Test-Time Scaling via Adversarial Inverse Reinforcement Learning
• Transformers as Bayesian In-Context Experimenters: Smoothness-Adaptive Efficient ATE Estimation
• Convergence issues in Relational Concept Analysis based on AOC-posets
• Beliefs Beyond Posteriors: The Predictive Cost of ELBO Binding
• Understanding Diffusion Models via Ratio-Based Function Approximation with SignReLU Networks