Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization
cs.LG
Submitted: 2026-08-31
Updated: 2026-08-31
Code: https://github.com/NVIDIA-BioNeMo/genmol
Terminology
Sources
- Guiding Deep Molecular Optimization with Genetic Exploration
- What Matters In On-Policy Reinforcement Learning? A Large-Scale Empirical Study
- Structured Denoising Diffusion Models in Discrete State-Spaces
- Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design
- Implementation Matters in Deep Policy Gradients: A Case Study on PPO and TRPO
- Learning to Extend Molecular Scaffolds with Structural Motifs
- Simple and Effective Masked Diffusion Language Models
- Proximal Policy Optimization Algorithms
- Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
- Genetic algorithms are strong baselines for molecule generation
- Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance
- Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation
- Graph-GRPO: Training Graph Flow Models with Reinforcement Learning
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