Copertina

Wyckoff Transformer: Generation of Symmetric Crystals

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Kazeev, Nikita, Nong, Wei, Romanov, Ignat, Zhu, Ruiming, Ustyuzhanin, Andrey, Yamazaki, Shuya, Hippalgaonkar, Kedar
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Materials Science Machine Learning Computational Physics I.2.6
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

WyCryst: Wyckoff Inorganic Crystal Generator Framework
di: Zhu, Ruiming, et al.
Pubblicazione: (2023)

Multi-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning
di: Yamazaki, Shuya, et al.
Pubblicazione: (2025)

SWORD: Symmetry and Wyckoff-sequence of Ordered and Disordered crystals
di: Huang, Yuyao, et al.
Pubblicazione: (2026)

CrystalDiT: A Diffusion Transformer for Crystal Generation
di: Yi, Xiaohan, et al.
Pubblicazione: (2025)

Energy Underprediction from Symmetry in Machine-Learning Interatomic Potentials
di: Nong, Wei, et al.
Pubblicazione: (2025)

Uncertainty Quantification in Multivariable Regression for Material Property Prediction with Bayesian Neural Networks
di: Li, Longze, et al.
Pubblicazione: (2023)

Zero-Shot Context Generalization in Reinforcement Learning from Few Training Contexts
di: Chapman, James, et al.
Pubblicazione: (2025)

Closing the Curvature Gap: Full Transformer Hessians and Their Implications for Scaling Laws
di: Petrov, Egor, et al.
Pubblicazione: (2025)

Generative design of inorganic materials
di: Recatala-Gomez, Jose, et al.
Pubblicazione: (2026)

Navigating Order-(Dis)Order Family Trees via Group-Subgroup Transitions
di: Yamazaki, Shuya, et al.
Pubblicazione: (2026)

Symmetric Equilibrium Learning of VAEs
di: Flach, Boris, et al.
Pubblicazione: (2023)

MetaDNS: Enhancing Exploration in Discrete Neural Samplers via Well-Tempered Metadynamics
di: Du, Xiaochen, et al.
Pubblicazione: (2026)

Fusing Rewards and Preferences in Reinforcement Learning
di: Khorasani, Sadegh, et al.
Pubblicazione: (2025)

Migration as a Probe: A Generalizable Benchmark Framework for Specialist vs. Generalist Machine-Learned Force Fields
di: Cao, Yi, et al.
Pubblicazione: (2025)

Crystal Nucleation in Eutectic Al-Si Alloys by Machine-Learned Molecular Dynamics
di: Bizot, Quentin, et al.
Pubblicazione: (2025)

Discrete Latent Structure in Neural Networks
di: Niculae, Vlad, et al.
Pubblicazione: (2023)

XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction
di: Gao, Hanyu, et al.
Pubblicazione: (2026)

TrajGPT: Controlled Synthetic Trajectory Generation Using a Multitask Transformer-Based Spatiotemporal Model
di: Hsu, Shang-Ling, et al.
Pubblicazione: (2024)

Deep Memory Search: A Metaheuristic Approach for Optimizing Heuristic Search
di: Hedar, Abdel-Rahman, et al.
Pubblicazione: (2024)

Fine-grained Attention in Hierarchical Transformers for Tabular Time-series
di: Azorin, Raphael, et al.
Pubblicazione: (2024)

MotherNet: Fast Training and Inference via Hyper-Network Transformers
di: Müller, Andreas, et al.
Pubblicazione: (2023)

Seasoning Generative Models for a Generalization Aftertaste
di: Husain, Hisham, et al.
Pubblicazione: (2026)

Normalization Layer Per-Example Gradients are Sufficient to Predict Gradient Noise Scale in Transformers
di: Gray, Gavia, et al.
Pubblicazione: (2024)

Generative Forests
di: Nock, Richard, et al.
Pubblicazione: (2023)

Universal Approximation of Continuous Functionals on Compact Subsets via Linear Measurements and Scalar Nonlinearities
di: Krylov, Andrey, et al.
Pubblicazione: (2026)

AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties
di: Yousaf, Iqra
Pubblicazione: (2024)

Real-Time Pulsatile Flow Prediction for Realistic, Diverse Intracranial Aneurysm Morphologies using a Graph Transformer and Steady-Flow Data Augmentation
di: Sheng, Yiying, et al.
Pubblicazione: (2026)

Implicit Regularization and Generalization in Overparameterized Neural Networks
di: Johannsen, Zeran
Pubblicazione: (2026)

AdamNX: An Adam improvement algorithm based on a novel exponential decay mechanism for the second-order moment estimate
di: Zhu, Meng, et al.
Pubblicazione: (2025)

Adaptive Epsilon Adversarial Training for Robust Gravitational Wave Parameter Estimation Using Normalizing Flows
di: Yang, Yiqian, et al.
Pubblicazione: (2024)

Pruning Spurious Subgraphs for Graph Out-of-Distribution Generalization
di: Yao, Tianjun, et al.
Pubblicazione: (2025)

Revisiting LRP: Positional Attribution as the Missing Ingredient for Transformer Explainability
di: Bakish, Yarden, et al.
Pubblicazione: (2025)

Variance Is Not Importance: Structural Analysis of Transformer Compressibility Across Model Scales
di: Salfati, Samuel
Pubblicazione: (2026)

Thread Detection and Response Generation using Transformers with Prompt Optimisation
di: T, Kevin Joshua, et al.
Pubblicazione: (2024)

TensorLens: End-to-End Transformer Analysis via High-Order Attention Tensors
di: Atad, Ido Andrew, et al.
Pubblicazione: (2026)

Just In Time Transformers
di: Benali, Ahmed Ala Eddine, et al.
Pubblicazione: (2024)

Transformer Scalability Crisis: The First Comprehensive Empirical Analysis of Performance Walls in Modern Language Models
di: Moghadasi, Mahdi Naser, et al.
Pubblicazione: (2026)

FluidWorld: Reaction-Diffusion Dynamics as a Predictive Substrate for World Models
di: Polly, Fabien
Pubblicazione: (2026)

I-GLIDE: Input Groups for Latent Health Indicators in Degradation Estimation
di: Thil, Lucas, et al.
Pubblicazione: (2025)

Securing Reliability: A Brief Overview on Enhancing In-Context Learning for Foundation Models
di: Huang, Yunpeng, et al.
Pubblicazione: (2024)