uFlowCSP: Crystal Structure Prediction using Mean flow generative models
Updated 50 min ago · first seen 11 Sept 2026
paper_01M294GMVJ2PPXZCZCRVV3CJ8M
- Published
- 11 Sept 2026
- T1 · 50 min ago
- arXiv
- 2609.09799
- T1 · 50 min ago
- Category
- cond-mat.mtrl-sci
- T1 · 50 min 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
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
- Arxiv announce type
- cross
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
- arXiv id
- 2609.09799
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
- Categories
- cond-mat.mtrl-sci, cs.AI, cs.LG
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
- Primary category
- cond-mat.mtrl-sci
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
- Published
- 11 Sept 2026
Source:arXiv (Atom API + RSS)T1observed 50 min agohigh
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Provenance
Attributed facts
9
Source tiers
T19
Freshest observation
50 min ago
Conflicts
None
No models linked to this paper yet.
- Authors
- Sourin Dey, Dipannoy Das Gupta, Lai Wei
As of
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Claim history
Official pageofficial_url1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| https://arxiv.org/abs/2609.09799 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Abstractabstract1
| 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. | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Arxiv announce typearxiv_announce_type1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| cross | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
arXiv idarxiv_id1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| 2609.09799 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Categoriescategories1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| cond-mat.mtrl-sci, cs.AI, cs.LG | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
PDFpdf_url1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| https://arxiv.org/pdf/2609.09799 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Primary categoryprimary_category1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| cond-mat.mtrl-sci | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Publishedpublished_at1
| Value | Valid from → to | Status | Source | Confidence | Extractor |
|---|---|---|---|---|---|
| 11 Sept 2026 | → current | current | arXiv (Atom API + RSS)T1 | high | deterministic |
Claims are temporal and append-only: a new observation closes the previous claim (valid_to) instead of overwriting it. Conflicting claims from different sources are kept side by side and flagged — never averaged. Methodology →
New paper: uFlowCSP: Crystal Structure Prediction using Mean flow generative models
arxiv
| Source | Document | Type | Tier | Last observed | Snapshots |
|---|---|---|---|---|---|
| arXiv (Atom API + RSS) | rss.arxiv.org/rss/cs.AI | feed | T1· Official | 50 min ago | 1 |
Tier 1 = official/primary, 2 = quality secondary, 3 = community, 4 = unverified. Every snapshot is archived; see all sources and the methodology.