Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

arXiv:2609.01209 · cond-mat.mtrl-sci, cs.AI · Submitted 2026-09-01 · Read on arXiv

cond-mat.mtrl-sci, cs.AI

Submitted: 2026-09-01

Updated: 2026-09-01

Code: https://github.com/szl666/codex-api

Terminology

• Benchmark — 9× in this paper · explained in 2 episodes
• Accuracy — 4× in this paper · explained in 1 episode
• Crystallography Open Database — 3× in this paper
• Inorganic Crystal Structure Database — 3× in this paper
• International Conference on Learning Representations — 3× in this paper
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Flow Matching — 2× in this paper · explained in 8 episodes
• Generative Model — 2× in this paper · explained in 2 episodes
• Inverse Design — 2× in this paper · explained in 2 episodes
• Trace — 2× in this paper · explained in 2 episodes
• Transformer — 2× in this paper · explained in 2 episodes
• Commentary — 1× in this paper · explained in 2 episodes
• Diffusion Model — 1× in this paper · explained in 8 episodes
• Diffusion Models — 1× in this paper · explained in 6 episodes
• Generative Models — 1× in this paper · explained in 2 episodes
• International Conference on Machine Learning — 1× in this paper
• Large Language Model (LLM) — 1× in this paper · explained in 3 episodes
• Metastability — 1× in this paper · explained in 3 episodes
• Plausibility Rules for Inorganic Structures — 1× in this paper
• Representation Learning — 1× in this paper · explained in 2 episodes
• Verification — 1× in this paper · explained in 2 episodes

Sources

• LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
• LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
• MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
• UMA: A Family of Universal Models for Atoms
• Navigating Order-(Dis)Order Family Trees via Group-Subgroup Transitions
• MiAD: Mirage Atom Diffusion for De Novo Crystal Generation

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