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Open access Sep 2026

AI Accelerated Chemical Screening Integrates ChemBERTa to Identify Repositionable CASP4 Inhibitors via MD Simulations and MM/PBSA Analysis

This study employed an integrated ligand-based virtual screening pipeline to identify potential CASP4 inhibitors from the DrugBank database, leveraging docking-score prioritization, SMILES-derived ChemBERTa embeddings, and key physicochemical descriptors. Building on this foundation, the workflow incorporated virtual...

Mubashir Hassan, S. Bhatti, Muhammad Yasir et al. · 0 citations
Preprint Aug 2026

Ranking-Augmented On-Policy Optimization with Adaptive Advantage-Normalization for Constrained Control

This paper analyzes the boundedness and feasibility properties of Advantage-Ranked Group Relative Policy Optimization (A-GRPO), a ranking-augmented, critic-free policy gradient method employing a Transformer-encoder actor for fixed-horizon control with terminal constraints. When feasibility is evaluated only at the fin...

M. Rownak, S. Bhatti, Q. Ahmed · 1 citation

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