# PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation

arXiv: https://arxiv.org/abs/2605.16612 · HTML: https://mlsanity.com/paper/2605.16612/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 19 of its 42 references that are in the map.
- First posted on arXiv 15 May 2026.

## Builds on (most cited first, 19 of 19)

- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models](https://mlsanity.com/paper/1802.08773/) (2018)
- [Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation](https://mlsanity.com/paper/1806.02473/) (2018)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Flow Matching on General Geometries](https://mlsanity.com/paper/2302.03660/) (2023)
- [Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules](https://mlsanity.com/paper/1906.00957/) (2019)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [Fine-Tuned Language Models Generate Stable Inorganic Materials as Text](https://mlsanity.com/paper/2402.04379/) (2024)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions](https://mlsanity.com/paper/2410.23405/) (2024)
- [SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models](https://mlsanity.com/paper/2502.03638/) (2025)
- [LLMatDesign: Autonomous Materials Discovery with Large Language Models](https://mlsanity.com/paper/2406.13163/) (2024)
- [A Canonicalization Perspective on Invariant and Equivariant Learning](https://mlsanity.com/paper/2405.18378/) (2024)
- [LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models](https://mlsanity.com/paper/2512.04562/) (2025)
- [Space Group Equivariant Crystal Diffusion](https://mlsanity.com/paper/2505.10994/) (2025)
- [LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation](https://mlsanity.com/paper/2510.23040/) (2025)
- [FIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties](https://mlsanity.com/paper/2508.16012/) (2025)

## Abstract (arXiv)

Rapid identification of candidate materials with target properties has become a key task in materials science. Machine learning has emerged as an alternative to physics-based simulation, offering a faster and cheaper way to filter materials based on their stability and other target properties, reducing the number of candidates that reach the costly synthesis stage. Recently, Large Language Models (LLMs) have been applied to this role, but these models are parameter-heavy and computationally expensive both during training and at inference time, making them unsuitable for high-throughput tasks. This inefficiency stems from both the large over-parameterization of language models and the difficulty of framing material generation as a sequence learning problem. In this paper, we present PRISMat, a cost-effective, permutation-invariant model, which addresses these limitations. We show that PRISMat, despite taking less time for inference, is able to outperform LLMs in generating crystal slabs conditioned on critical materials' surface properties. In targeted material discovery, we achieve mean absolute errors of 0.188 eV/A2 and 2.79 eV for cleavage energy and work function tasks, respectively, reducing the error of the next best model by 4×.