CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions

arXiv:2605.12980 · cs.LG, cs.AI · Submitted 2026-05-13 · Read on arXiv

cs.LG, cs.AI

Submitted: 2026-05-13

Updated: 2026-09-27

Terminology

• Core — 34× in this paper · explained in 2 episodes
• Accuracy — 15× in this paper · explained in 1 episode
• Benchmark — 12× in this paper · explained in 2 episodes
• Transformer — 5× in this paper · explained in 2 episodes
• Embeddings — 4× in this paper · explained in 2 episodes
• Ablation — 3× in this paper · explained in 1 episode
• Regularization — 3× in this paper · explained in 3 episodes
• Ablation Studies — 2× in this paper · explained in 1 episode
• Adaptation — 2× in this paper · explained in 1 episode
• Robustness — 2× in this paper · explained in 5 episodes
• Tokenization — 2× in this paper · explained in 2 episodes
• Adam — 1× in this paper · explained in 2 episodes
• Benchmarking — 1× in this paper · explained in 3 episodes
• Consistency — 1× in this paper · explained in 3 episodes
• Contrastive Learning — 1× in this paper · explained in 5 episodes
• Cosine Similarity — 1× in this paper · explained in 3 episodes
• Decode — 1× in this paper · explained in 2 episodes
• Domain Shift — 1× in this paper · explained in 4 episodes
• Failure Modes — 1× in this paper · explained in 3 episodes
• Fidelity — 1× in this paper · explained in 2 episodes
• Fine-Tuning — 1× in this paper · explained in 5 episodes
• Generative Model — 1× in this paper · explained in 2 episodes
• Sparsity — 1× in this paper · explained in 4 episodes
• Structural Constraints — 1× in this paper · explained in 2 episodes

Sources

• DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
• MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation
• Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation
• MADGEN: Mass-Spec attends to De Novo Molecular generation

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