Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction
cs.LG, physics.comp-ph
Submitted: 2026-09-30
Updated: 2026-09-30
Terminology
Sources
- GAtor: A First Principles Genetic Algorithm for Molecular Crystal Structure Prediction
- FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
- Classifier-Free Diffusion Guidance
- Guided Diffusion for the Discovery of New Superconductors
- Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts
- DeepSeekMath: Pushing the Limits of Mathematical Reasoning in Open Language Models
- Open Materials Generation with Inference-Time Reinforcement Learning
- All that structure matches does not glitter
- MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
- MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
- Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
- Crystal Diffusion Variational Autoencoder for Periodic Material Generation
- Crystal Structure Prediction by Joint Equivariant Diffusion
- FlowMM: Generating Materials with Riemannian Flow Matching
- Open Materials Generation with Stochastic Interpolants
- Flexible MOF Generation with Torsion-Aware Flow Matching
- OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
- PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
- Space Group Constrained Crystal Generation
- PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design
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