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uFlowCSP: Crystal Structure Prediction using Mean flow generative models

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Updated 2 h ago · first seen 11 Sept 2026

paper_01M294GMVJ2PPXZCZCRVV3CJ8M

Published: 11 Sept 2026; T1 · 2 h ago
arXiv: 2609.09799; T1 · 2 h ago
Category: cond-mat.mtrl-sci; T1 · 2 h ago

Abstract

Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal distributions directly, but diffusion and flow-matching inference requires tens to thousands of sequential network evaluations per candidate. We introduce uFlowCSP, a MeanFlow-based CSP model that learns the average, rather than instantaneous, probability-flow velocity. It generates a complete structure in one to five evaluations, delivering 5x-58x faster inference with equal or better performance. A chemistry- and symmetry-aware Transformer uses canonical atom ordering, global composition, and per-token chemistry embeddings. A coarse crystal-system token is used only during training; it provides additive gains, particularly improving space-group agreement despite being absent at inference, which remains formula-only. On MP-20 with 20 candidates per target, one step matches CrystalFlow (78.38% vs. 78.34%) with 100x fewer evaluations and about 10x lower wall-clock time. Five steps reach 83.64%, exceeding CrystalFlow (78.34% at 2,000 evaluations) and DiffCSP (77.93% at about 20,000), while using 20x fewer evaluations. uFlowCSP generates 10,000 structures in 0.39-1.31 minutes, versus 6.5 for CrystalFlow and 76.1 for DiffCSP. Under CSPBench's energy-ranked top-five structure-and-space-group criterion, five-step uFlowCSP reaches 72%/72%/65% structure, space-group, and consensus match rates. CrystalFlow reaches 78%/73%/68% at 100 steps but falls to 49%/32%/31% at five. Thus, uFlowCSP improves accuracy per network evaluation, not merely peak accuracy.

Authors 5

Sourin Dey, Dipannoy Das Gupta, Lai Wei, Sadman Sadeed Omee, Jianjun Hu

Specification

Official page: arxiv.org/abs/2609.09799
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
Arxiv announce type: cross
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
arXiv id: 2609.09799
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
Categories: cond-mat.mtrl-sci, cs.AI, cs.LG
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
PDF: arxiv.org/pdf/2609.09799
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
Primary category: cond-mat.mtrl-sci
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh
Published: 11 Sept 2026
Source:arXiv (Atom API + RSS)T1observed 2 h agohigh

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T19

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2 h ago

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9 claims · 9 properties

Official pageofficial_url1

Claim history for Official page
Value	Valid from → to	Status	Source	Confidence	Extractor
https://arxiv.org/abs/2609.09799	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Abstractabstract1

Claim history for Abstract
Value	Valid from → to	Status	Source	Confidence	Extractor
Crystal structure prediction (CSP) is fundamental to computational materials discovery. Generative models including CDVAE, DiffCSP, FlowMM, and CrystalFlow learn stable-crystal distributions directly, but diffusion and flow-matching inference requires tens to thousands of sequential network evaluations per candidate. We introduce uFlowCSP, a MeanFlow-based CSP model that learns the average, rather than instantaneous, probability-flow velocity. It generates a complete structure in one to five evaluations, delivering 5x-58x faster inference with equal or better performance. A chemistry- and symmetry-aware Transformer uses canonical atom ordering, global composition, and per-token chemistry embeddings. A coarse crystal-system token is used only during training; it provides additive gains, particularly improving space-group agreement despite being absent at inference, which remains formula-only. On MP-20 with 20 candidates per target, one step matches CrystalFlow (78.38% vs. 78.34%) with 100x fewer evaluations and about 10x lower wall-clock time. Five steps reach 83.64%, exceeding CrystalFlow (78.34% at 2,000 evaluations) and DiffCSP (77.93% at about 20,000), while using 20x fewer evaluations. uFlowCSP generates 10,000 structures in 0.39-1.31 minutes, versus 6.5 for CrystalFlow and 76.1 for DiffCSP. Under CSPBench's energy-ranked top-five structure-and-space-group criterion, five-step uFlowCSP reaches 72%/72%/65% structure, space-group, and consensus match rates. CrystalFlow reaches 78%/73%/68% at 100 steps but falls to 49%/32%/31% at five. Thus, uFlowCSP improves accuracy per network evaluation, not merely peak accuracy.	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Arxiv announce typearxiv_announce_type1

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cross	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

arXiv idarxiv_id1

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Value	Valid from → to	Status	Source	Confidence	Extractor
2609.09799	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Authorsauthors1

Claim history for Authors
Value	Valid from → to	Status	Source	Confidence	Extractor
Sourin Dey, Dipannoy Das Gupta, Lai Wei, Sadman Sadeed Omee, Jianjun Hu	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Categoriescategories1

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Value	Valid from → to	Status	Source	Confidence	Extractor
cond-mat.mtrl-sci, cs.AI, cs.LG	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

PDFpdf_url1

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https://arxiv.org/pdf/2609.09799	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Primary categoryprimary_category1

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cond-mat.mtrl-sci	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

Publishedpublished_at1

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11 Sept 2026	11 Sept 2026 21:03 UTC → current	current	arXiv (Atom API + RSS)T1	high	deterministic

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Source documents
Source	Document	Type	Tier	Last observed	Snapshots
arXiv (Atom API + RSS)	rss.arxiv.org/rss/cs.AI	feed	T1· Official	2 h ago	1

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