Differential Learning for Robust Prediction of Thermal Stability with Application to Energetic Materials

arXiv:2608.23874 · physics.chem-ph, cond-mat.mtrl-sci, cs.LG · Submitted 2026-08-24 · Read on arXiv

physics.chem-ph, cond-mat.mtrl-sci, cs.LG

Submitted: 2026-08-24

Updated: 2026-08-24

Terminology

• Accuracy — 16× in this paper · explained in 1 episode
• Core — 7× in this paper · explained in 2 episodes
• Robustness — 5× in this paper · explained in 5 episodes
• alpha — 5× in this paper · explained in 1 episode
• Interpretability — 4× in this paper · explained in 15 episodes
• Loss Function — 4× in this paper · explained in 2 episodes
• DFT Calculations — 3× in this paper · explained in 2 episodes
• AUROC — 2× in this paper · explained in 2 episodes
• Ab Initio — 2× in this paper · explained in 1 episode
• Fidelity — 2× in this paper · explained in 2 episodes
• Pairwise Comparisons — 2× in this paper · explained in 2 episodes
• Active Learning — 1× in this paper · explained in 6 episodes
• Adam — 1× in this paper · explained in 2 episodes
• Aggregation — 1× in this paper · explained in 1 episode
• Asynchronous Successive Halving Algorithm — 1× in this paper
• Benchmarking — 1× in this paper · explained in 3 episodes
• Data Fusion — 1× in this paper · explained in 3 episodes
• Data Heterogeneity — 1× in this paper · explained in 3 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Embeddings — 1× in this paper · explained in 2 episodes
• F1 Score — 1× in this paper · explained in 3 episodes
• Foundation Model — 1× in this paper · explained in 3 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes
• Generalizability — 1× in this paper · explained in 6 episodes
• Generalization — 1× in this paper · explained in 13 episodes
• SHAP values — 1× in this paper · explained in 2 episodes
• Sparsity — 1× in this paper · explained in 4 episodes
• Transfer Learning — 1× in this paper · explained in 10 episodes
• Transformer — 1× in this paper · explained in 2 episodes
• Uncertainty Quantification — 1× in this paper · explained in 8 episodes

Sources

• Graph-based Molecular Representation Learning
• Deep Learning Foundation Models from Classical Molecular Descriptors
• Tune: A Research Platform for Distributed Model Selection and Training
• A System for Massively Parallel Hyperparameter Tuning

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