Synthesizability Prediction of Crystalline Structures with Structure-Aware Feature Learning and Uncertainty Quantification

arXiv:2510.19251 · cond-mat.mtrl-sci, cs.LG · Submitted 2025-10-22 · Read on arXiv

cond-mat.mtrl-sci, cs.LG

Submitted: 2025-10-22

Updated: 2026-09-07

Code: https://github.com/INQUIRELAB/SyntheFormer

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• AUC — 26× in this paper · explained in 2 episodes
• Feature Selection — 22× in this paper · explained in 4 episodes
• Feature Extraction — 19× in this paper · explained in 2 episodes
• Calibration — 12× in this paper · explained in 7 episodes
• Interpretability — 12× in this paper · explained in 15 episodes
• Uncertainty Quantification — 10× in this paper · explained in 8 episodes
• Generalization — 9× in this paper · explained in 13 episodes
• Accuracy — 8× in this paper · explained in 1 episode
• Sparsity — 8× in this paper · explained in 4 episodes
• Robustness — 6× in this paper · explained in 5 episodes
• Transformer — 6× in this paper · explained in 2 episodes
• Distribution Shift — 5× in this paper · explained in 5 episodes
• Fourier-Transformed Crystal Properties — 4× in this paper
• Inorganic Crystal Structure Database — 4× in this paper
• Inverse Design — 3× in this paper · explained in 2 episodes
• Regularization — 3× in this paper · explained in 3 episodes
• Self-Supervised Learning — 3× in this paper · explained in 8 episodes
• Attention Mechanism — 2× in this paper · explained in 3 episodes
• Embeddings — 2× in this paper · explained in 2 episodes
• Redundancy — 2× in this paper · explained in 2 episodes
• Adaptation — 1× in this paper · explained in 1 episode
• Alignment — 1× in this paper · explained in 1 episode
• Benchmark — 1× in this paper · explained in 2 episodes
• Commentary — 1× in this paper · explained in 2 episodes
• Computational overhead — 1× in this paper · explained in 2 episodes
• Consistency — 1× in this paper · explained in 3 episodes
• Core — 1× in this paper · explained in 2 episodes
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Decision-Support Tool — 1× in this paper · explained in 2 episodes
• F1 Score — 1× in this paper · explained in 3 episodes
• Feature Engineering — 1× in this paper · explained in 3 episodes
• Fidelity — 1× in this paper · explained in 2 episodes
• Loss Function — 1× in this paper · explained in 2 episodes
• Metastability — 1× in this paper · explained in 2 episodes
• Modular Architecture — 1× in this paper · explained in 4 episodes
• Multimodal Fusion — 1× in this paper · explained in 3 episodes
• Quantifying Uncertainty — 1× in this paper · explained in 5 episodes
• Quantization — 1× in this paper · explained in 12 episodes
• Receiver Operating Characteristic — 1× in this paper
• Representation Learning — 1× in this paper · explained in 2 episodes
• Resource Constraints — 1× in this paper · explained in 3 episodes
• Semi-supervised Learning — 1× in this paper · explained in 4 episodes

Sources

• CTGNN: Crystal Transformer Graph Neural Network for Crystal Material Property Prediction
• Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding
• CAST: Cross Attention based multimodal fusion of Structure and Text for materials property prediction

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