pCoMole: Pareto-Constrained Molecule Editing with Discrete Flows
cs.LG, q-bio.BM
Submitted: 2026-10-01
Updated: 2026-10-04
Code: https://github.com/datagrok-ai/admetica
Terminology
Sources
- A Diffusion Model to Shrink Proteins While Maintaining Their Function
- Multi-Constrained Evolutionary Molecular Design Framework: An Interpretable Drug Design Method Combining Rule-Based Evolution and Molecular Crossover
- Simple Guidance Mechanisms for Discrete Diffusion Models
- AReUReDi: Annealed Rectified Updates for Refining Discrete Flows with Multi-Objective Guidance
- TR2-D2: Tree Search Guided Trajectory-Aware Fine-Tuning for Discrete Diffusion
- Edit Flows: Flow Matching with Edit Operations
- Constrained Discrete Diffusion
- Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints
- ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction
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