# SVGym (SciVerseGym): An Environment for Reinforcement Learning and Bayesian Optimization in Crystal Discovery

arXiv: https://arxiv.org/abs/2606.22425 · HTML: https://mlsanity.com/paper/2606.22425/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 5 of its 11 references that are in the map.
- First posted on arXiv 21 Jun 2026.

## Builds on (most cited first, 5 of 5)

- [A Tutorial on Bayesian Optimization](https://mlsanity.com/paper/1807.02811/) (2018)
- [Orb: A Fast, Scalable Neural Network Potential](https://mlsanity.com/paper/2410.22570/) (2024)
- [Open Materials Generation with Stochastic Interpolants](https://mlsanity.com/paper/2502.02582/) (2025)
- [Beyond Structure: Invariant Crystal Property Prediction with Pseudo-Particle Ray Diffraction](https://mlsanity.com/paper/2509.21778/) (2025)
- [Efficient and Principled Scientific Discovery through Bayesian Optimization: A Tutorial](https://mlsanity.com/paper/2604.01328/) (2026)

## Abstract (arXiv)

Machine-learned interatomic potentials now enable efficient atomistic evaluation for interactive materials discovery, yet closed-loop crystal search methods remain fragmented across bespoke pipelines for editing, relaxation, scoring, constraints, and bookkeeping. We introduce SciVerseGym, a Gymnasium-compatible environment for sequential crystal discovery that frames crystal design as a Markov decision process. Agents observe an atomistic structure, apply chemically meaningful edits, and receive feedback from a configurable evaluator. SciVerseGym supports local and global actions, including elemental substitution, lattice perturbation, atomic displacement, vacancy creation, and atom insertion, along with configurable chemical spaces, structure pools, atomistic and graph-based observations, custom rewards, optional relaxation, and stability or phonon-related diagnostics. Each step applies an edit, evaluates the candidate using a machine-learned interatomic potential or any ASE-compatible calculator, and returns the standard (obs, reward, terminated, truncated, info) tuple. By decoupling agent logic from materials infrastructure, SciVerseGym provides an open, reproducible, and extensible testbed for reinforcement learning, Bayesian optimization, evolutionary search, and language-agent workflows in closed-loop crystal discovery. Code is available at: https://github.com/Bin-Cao/SciVerseGym.