# Guided Diffusion for the Discovery of New Superconductors

arXiv: https://arxiv.org/abs/2509.25186 · HTML: https://mlsanity.com/paper/2509.25186/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 18 of its 73 references that are in the map.
- First posted on arXiv 29 Sep 2025.

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

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Adding Conditional Control to Text-to-Image Diffusion Models](https://mlsanity.com/paper/2302.05543/) (2023)
- [T2I-Adapter: Learning Adapters to Dig out More Controllable Ability for Text-to-Image Diffusion Models](https://mlsanity.com/paper/2302.08453/) (2023)
- [Stochastic Interpolants: A Unifying Framework for Flows and Diffusions](https://mlsanity.com/paper/2303.08797/) (2023)
- [ILVR: Conditioning Method for Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2108.02938/) (2021)
- [Guiding a Diffusion Model with a Bad Version of Itself](https://mlsanity.com/paper/2406.02507/) (2024)
- [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)
- [Unlocking Guidance for Discrete State-Space Diffusion and Flow Models](https://mlsanity.com/paper/2406.01572/) (2024)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [MatterGen: a generative model for inorganic materials design](https://mlsanity.com/paper/2312.03687/) (2023)
- [Diffusion Models without Classifier-free Guidance](https://mlsanity.com/paper/2502.12154/) (2025)
- [Open Materials Generation with Stochastic Interpolants](https://mlsanity.com/paper/2502.02582/) (2025)
- [Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function](https://mlsanity.com/paper/2401.16611/) (2024)

## Built on by (most cited first, 5 of 5)

- [Open Materials Generation with Inference-Time Reinforcement Learning](https://mlsanity.com/paper/2602.00424/) (2026)
- [OMatG-flash: An All-Atom Flow Map with Reinforce Adjoint Matching for Scalable Materials Discovery](https://mlsanity.com/paper/2609.26402/) (2026)
- [On Approaches to Building Surrogate ODE Models for Diffusion Bridges](https://mlsanity.com/paper/2512.12671/) (2025)
- [Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction](https://mlsanity.com/paper/2609.39773/) (2026)
- [Reinforcement Learning on the Discrete Composition Channel of a Crystal Generator: Validated Gains and Reward Hacking](https://mlsanity.com/paper/2610.03880/) (2026)

## Abstract (arXiv)

The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vastness of chemical and structural space. We present a guided diffusion framework to accelerate the discovery of novel superconductors. A DiffCSP foundation model is pretrained on the Alexandria Database and fine-tuned on 7,183 superconductors with first principles derived labels. Employing classifier-free guidance, we sample 200,000 structures, which lead to 34,027 unique candidates. A multistage screening process that combines machine learning and density functional theory (DFT) calculations to assess stability and electronic properties, identifies 773 candidates with DFT-calculated Tc>5 K. Notably, our generative model demonstrates effective property-driven design. Our computational findings were validated against experimental synthesis and characterization performed as part of this work, which highlighted challenges in sparsely charted chemistries. This end-to-end workflow accelerates superconductor discovery while underscoring the challenge of predicting and synthesizing experimentally realizable materials.