# ATLAS: A Foundation Neural Sampler for Amorphous Materials

arXiv: https://arxiv.org/abs/2607.19198 · HTML: https://mlsanity.com/paper/2607.19198/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 24 of its 70 references that are in the map.
- First posted on arXiv 21 Jul 2026.

## Builds on (most cited first, 24 of 24)

- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Elucidating the Design Space of Diffusion-Based Generative Models](https://mlsanity.com/paper/2206.00364/) (2022)
- [Stochastic Interpolants: A Unifying Framework for Flows and Diffusions](https://mlsanity.com/paper/2303.08797/) (2023)
- [AlphaEvolve: A coding agent for scientific and algorithmic discovery](https://mlsanity.com/paper/2506.13131/) (2025)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Practical and Asymptotically Exact Conditional Sampling in Diffusion Models](https://mlsanity.com/paper/2306.17775/) (2023)
- [Path Integral Sampler: a stochastic control approach for sampling](https://mlsanity.com/paper/2111.15141/) (2021)
- [Denoising Diffusion Samplers](https://mlsanity.com/paper/2302.13834/) (2023)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [Improved sampling via learned diffusions](https://mlsanity.com/paper/2307.01198/) (2023)
- [Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching](https://mlsanity.com/paper/2504.11713/) (2025)
- [Efficient Evolutionary Search Over Chemical Space with Large Language Models](https://mlsanity.com/paper/2406.16976/) (2024)
- [Target Score Matching](https://mlsanity.com/paper/2402.08667/) (2024)
- [No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers](https://mlsanity.com/paper/2502.06685/) (2025)
- [Adjoint Schr"odinger Bridge Sampler](https://mlsanity.com/paper/2506.22565/) (2025)
- [RNE: plug-and-play diffusion inference-time control and energy-based training](https://mlsanity.com/paper/2506.05668/) (2025)
- [FEAT: Free energy Estimators with Adaptive Transport](https://mlsanity.com/paper/2504.11516/) (2025)
- [Bridge Matching Sampler: Scalable Sampling via Generalized Fixed-Point Diffusion Matching](https://mlsanity.com/paper/2603.00530/) (2026)
- [Boltzmann generators for amorphous particle systems](https://mlsanity.com/paper/2512.16607/) (2025)
- [A Generative Diffusion Model for Amorphous Materials](https://mlsanity.com/paper/2507.05024/) (2025)
- [A Diffusive Classification Loss for Learning Energy-based Generative Models](https://mlsanity.com/paper/2601.21025/) (2026)
- [Flow Sampling: Learning to Sample from Unnormalized Densities via Denoising Conditional Processes](https://mlsanity.com/paper/2605.03984/) (2026)

## Built on by (most cited first, 1 of 1)

- [Fixed-point neural samplers on discrete spaces](https://mlsanity.com/paper/2610.01739/) (2026)

## Abstract (arXiv)

Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample. Below the glass-transition temperature, conventional molecular dynamics and Monte Carlo become inefficient because equilibration relies on rare barrier-crossing events, while data-driven generative models are constrained by scarce and biased reference ensembles. Here, we introduce ATLAS, an efficient sampler that learns a diffusion process to generate Boltzmann-distributed amorphous structures directly from a target energy function. Parameterized by an equivariant graph neural network, ATLAS generalizes across system size, temperature, and composition. By exploiting the time reversal of the diffusion process, it enables efficient estimation of thermodynamic quantities and steering toward target observables. In two-dimensional Kob-Andersen systems, ATLAS reproduces parallel tempering Markov chain Monte Carlo structural distributions, free energies and entropies, achieving below 0.2% free energy error in the low-temperature glass regime with over 500-fold fewer energy evaluations. In Cu-Zr and Cr-Co-Ni metallic glasses, ATLAS recovers experimentally observed short-range-order trends and steers structures toward prescribed order parameters and optimized bulk moduli. Moreover, composition-amortized pretraining outperforms composition-specific training from scratch, reduces inverse-design costs by several hundred-fold, and enables sampling with expensive universal machine learning interatomic potentials. Coupled to a large language model agent, ATLAS searches an eight-element space for high-entropy metallic glasses balancing stiffness and ductility, identifying a converged Pareto frontier within 480 oracle evaluations. Together, these results establish ATLAS as a foundation model for sampling, steering and designing amorphous materials.