TCSP 2.0: Template Based Crystal Structure Prediction with Improved Oxidation State Prediction and Chemistry Heuristics
Fuente:
arXiv
Saved in:
| Main Authors: | Wei, Lai, Dong, Rongzhi, Fu, Nihang, Omee, Sadman Sadeed, Hu, Jianjun |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Physical Encoding Improves OOD Performance in Deep Learning Materials Property Prediction
by: Fu, Nihang, et al.
Published: (2024)
by: Fu, Nihang, et al.
Published: (2024)
Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study
by: Omee, Sadman Sadeed, et al.
Published: (2024)
by: Omee, Sadman Sadeed, et al.
Published: (2024)
Data-Driven Topological Analysis of Polymorphic Crystal Structures
by: Dey, Sourin, et al.
Published: (2025)
by: Dey, Sourin, et al.
Published: (2025)
CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction
by: Wei, Lai, et al.
Published: (2024)
by: Wei, Lai, et al.
Published: (2024)
Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control
by: Omee, Sadman Sadeed, et al.
Published: (2025)
by: Omee, Sadman Sadeed, et al.
Published: (2025)
Facet: highly efficient E(3)-equivariant networks for interatomic potentials
by: Miklaucic, Nicholas, et al.
Published: (2025)
by: Miklaucic, Nicholas, et al.
Published: (2025)
In context learning Foundation models for Materials Property Prediction with Small datasets
by: Li, Qinyang, et al.
Published: (2025)
by: Li, Qinyang, et al.
Published: (2025)
Improving realistic material property prediction using domain adaptation based machine learning
by: Hu, Jeffrey, et al.
Published: (2023)
by: Hu, Jeffrey, et al.
Published: (2023)
Physics guided dual Self-supervised learning for structure-based materials property prediction
by: Fu, Nihang, et al.
Published: (2024)
by: Fu, Nihang, et al.
Published: (2024)
AlphaCrystal-II: Distance matrix based crystal structure prediction using deep learning
by: Song, Yuqi, et al.
Published: (2024)
by: Song, Yuqi, et al.
Published: (2024)
Crystal Composition Transformer: Self‐Learning Neural Language Model for Generative and Tinkering Design of Materials
by: Lai Wei, et al.
Published: (2024)
by: Lai Wei, et al.
Published: (2024)
Foundation-Model Surrogates Enable Data-Efficient Active Learning for Materials Discovery
by: Hu, Jeffrey, et al.
Published: (2026)
by: Hu, Jeffrey, et al.
Published: (2026)
Equivariant Diffusion for Crystal Structure Prediction
by: Lin, Peijia, et al.
Published: (2025)
by: Lin, Peijia, et al.
Published: (2025)
Crystal Structure-Based Multioutput Property Prediction of Lithium Manganese Nickel Oxide using EfficientNet-B0
by: Wong, Chee Sien, et al.
Published: (2024)
by: Wong, Chee Sien, et al.
Published: (2024)
Crystal Structure Prediction by Joint Equivariant Diffusion
by: Jiao, Rui, et al.
Published: (2023)
by: Jiao, Rui, et al.
Published: (2023)
Siamese Foundation Models for Crystal Structure Prediction
by: Wu, Liming, et al.
Published: (2025)
by: Wu, Liming, et al.
Published: (2025)
Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Anti-Perovskites
by: Benítez, Pol, et al.
Published: (2024)
by: Benítez, Pol, et al.
Published: (2024)
Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction
by: Chen, Ziyi, et al.
Published: (2025)
by: Chen, Ziyi, et al.
Published: (2025)
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
by: Zeng, Cheng, et al.
Published: (2026)
by: Zeng, Cheng, et al.
Published: (2026)
Effects of Yttrium Content on Microstructural and Properties of Biodegradable Mg–2.0Zn–0.3Mn–2.0Al Alloys
by: Huan Li, et al.
Published: (2026)
by: Huan Li, et al.
Published: (2026)
CrystalFormer-CSP: Thinking Fast and Slow for Crystal Structure Prediction
by: Cao, Zhendong, et al.
Published: (2025)
by: Cao, Zhendong, et al.
Published: (2025)
A foundation machine learning potential with polarizable long-range interactions for materials modelling
by: Gao, Rongzhi, et al.
Published: (2024)
by: Gao, Rongzhi, et al.
Published: (2024)
CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence
by: Wang, Zongguo, et al.
Published: (2025)
by: Wang, Zongguo, et al.
Published: (2025)
Mathematical Crystal Chemistry
by: Koshoji, Ryotaro, et al.
Published: (2024)
by: Koshoji, Ryotaro, et al.
Published: (2024)
Formation Energy Prediction of Material Crystal Structures using Deep Learning
by: Torlao, V., et al.
Published: (2024)
by: Torlao, V., et al.
Published: (2024)
Complete and Efficient Graph Transformers for Crystal Material Property Prediction
by: Yan, Keqiang, et al.
Published: (2024)
by: Yan, Keqiang, et al.
Published: (2024)
Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
by: Kiyohara, Shin, et al.
Published: (2025)
by: Kiyohara, Shin, et al.
Published: (2025)
Powder X-Ray Diffraction Assisted Evolutionary Algorithm for Crystal Structure Prediction
by: Racioppi, Stefano, et al.
Published: (2024)
by: Racioppi, Stefano, et al.
Published: (2024)
Liquid Crystal Elastomers Under Confinement: A Review of Template‐Based Fabrication and Applications
by: Meng Zhang, et al.
Published: (2025)
by: Meng Zhang, et al.
Published: (2025)
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
by: Jin, Emily, et al.
Published: (2025)
by: Jin, Emily, et al.
Published: (2025)
ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity
by: Tone, Yuji, et al.
Published: (2025)
by: Tone, Yuji, et al.
Published: (2025)
Geometric Deep Learning for Molecular Crystal Structure Prediction
by: Kilgour, Michael, et al.
Published: (2023)
by: Kilgour, Michael, et al.
Published: (2023)
Is Large Language Model All You Need to Predict the Synthesizability and Precursors of Crystal Structures?
by: Song, Zhilong, et al.
Published: (2024)
by: Song, Zhilong, et al.
Published: (2024)
Salt‐Templated Crystallization Yields Oriented Interconnected Macroporous Polymer Gels for Ultrafast and High‐Capacity Atmospheric Water Harvesting
by: Jiayi Wu, et al.
Published: (2026)
by: Jiayi Wu, et al.
Published: (2026)
Molecular Templates on Surfaces by Exploiting Supramolecular Chemistry in Langmuir–Blodgett Monolayers
by: Enrique Escorihuela, et al.
Published: (2024)
by: Enrique Escorihuela, et al.
Published: (2024)
Prediction of the Cu Oxidation State from EELS and XAS Spectra Using Supervised Machine Learning
by: Gleason, Samuel P., et al.
Published: (2023)
by: Gleason, Samuel P., et al.
Published: (2023)
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines
by: Liang, Chen, et al.
Published: (2025)
by: Liang, Chen, et al.
Published: (2025)
Beyond Structure: Invariant Crystal Property Prediction with Pseudo-Particle Ray Diffraction
by: Cao, Bin, et al.
Published: (2025)
by: Cao, Bin, et al.
Published: (2025)
Random Forest Prediction of Crystal Structure from Electron Diffraction Patterns Incorporating Multiple Scattering
by: Gleason, Samuel P., et al.
Published: (2024)
by: Gleason, Samuel P., et al.
Published: (2024)
Accelerating Crystal Structure Prediction Using Data-Derived Potentials: High-Pressure Binary Hydrides
by: Conway, Lewis J., et al.
Published: (2025)
by: Conway, Lewis J., et al.
Published: (2025)
Similar Items
-
Physical Encoding Improves OOD Performance in Deep Learning Materials Property Prediction
by: Fu, Nihang, et al.
Published: (2024) -
Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study
by: Omee, Sadman Sadeed, et al.
Published: (2024) -
Data-Driven Topological Analysis of Polymorphic Crystal Structures
by: Dey, Sourin, et al.
Published: (2025) -
CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction
by: Wei, Lai, et al.
Published: (2024) -
Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control
by: Omee, Sadman Sadeed, et al.
Published: (2025)