# Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design

arXiv: https://arxiv.org/abs/2606.28578 · HTML: https://mlsanity.com/paper/2606.28578/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 18 of its 50 references that are in the map.
- First posted on arXiv 26 Jun 2026.

## Builds on (most cited first, 18 of 18)

- [Optuna: A Next-generation Hyperparameter Optimization Framework](https://mlsanity.com/paper/1907.10902/) (2019)
- [Training Diffusion Models with Reinforcement Learning](https://mlsanity.com/paper/2305.13301/) (2023)
- [A Tutorial on Bayesian Optimization](https://mlsanity.com/paper/1807.02811/) (2018)
- [GPyTorch: Blackbox Matrix-Matrix Gaussian Process Inference with GPU Acceleration](https://mlsanity.com/paper/1809.11165/) (2018)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [DPOK: Reinforcement Learning for Fine-tuning Text-to-Image Diffusion Models](https://mlsanity.com/paper/2305.16381/) (2023)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [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)
- [Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction](https://mlsanity.com/paper/2502.12147/) (2025)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [Orb: A Fast, Scalable Neural Network Potential](https://mlsanity.com/paper/2410.22570/) (2024)
- [DScribe: Library of Descriptors for Machine Learning in Materials Science](https://mlsanity.com/paper/1904.08875/) (2019)
- [Deep Neural Networks as Point Estimates for Deep Gaussian Processes](https://mlsanity.com/paper/2105.04504/) (2021)
- [LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models](https://mlsanity.com/paper/2512.04562/) (2025)
- [Reinforcement Fine-Tuning for Materials Design](https://mlsanity.com/paper/2504.02367/) (2025)
- [MADE: Benchmark Environments for Closed-Loop Materials Discovery](https://mlsanity.com/paper/2601.20996/) (2026)
- [Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction](https://mlsanity.com/paper/2310.10056/) (2023)

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

- [DiffGA: Steering Frozen Diffusion Models for Materials Design via Evolutionary Search](https://mlsanity.com/paper/2610.14999/) (2026)

## Abstract (arXiv)

Closed-loop materials discovery iterates between proposing candidate structures and evaluating their properties, and property evaluation dominates the cost. In the generative variant, a learned prior proposes candidate crystals and a property oracle scores them; we ask whether a cheap probabilistic surrogate can triage the generator's output, and what such a surrogate must do well. Across three architecturally distinct pretrained diffusion priors (MatterGen, CrystalFlow, ADiT) and two targets (room-temperature heat capacity and bulk modulus), we insert a Gaussian process acquisition gate between structure generation and the oracle in an RL-steered generative workflow. The gate matches or exceeds ungated fine-tuning of the generative model while capping oracle calls at a fixed per-cycle budget. Budget-matched ablations isolate the mechanism. At an identical four-call budget, ranking-based selection outperforms arbitrary selection, confirming that the gain comes from the surrogate's choice; the gate comes within ~9% of exhaustive oracle spending at roughly one-fifth of the calls. A density-functional-theory check of the bulk-modulus discoveries confirms the learned oracle to within 2.5% on average and the surrogate's ranking of the generated structures at Spearman ρ = 0.94. A cross-factorial benchmark of surrogate performance spanning mechanical, electronic, and vibrational properties identifies pretrained ORB embeddings with a Gaussian process as the most reliable combination, which we adopt as the building blocks of the proposed workflow. The complete pipeline is released as open-source software.