MM-Spectrum: Multimodal Multi-spectral Molecular Structural Elucidation with a Stable MoE Framework

arXiv:2608.27286 · cs.LG · Submitted 2026-08-27 · Read on arXiv

cs.LG

Submitted: 2026-08-27

Updated: 2026-08-27

Comments: Accepted to ICML 2026

Code: https://github.com/HHHTTY/MM-Spectrum

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

Terminology

• Accuracy — 41× in this paper · explained in 1 episode
• Regularization — 21× in this paper · explained in 3 episodes
• Transformer — 20× in this paper · explained in 2 episodes
• Redundancy — 15× in this paper · explained in 2 episodes
• Alignment — 10× in this paper · explained in 1 episode
• Ablation — 8× in this paper · explained in 1 episode
• Benchmark — 8× in this paper · explained in 2 episodes
• Robustness — 6× in this paper · explained in 5 episodes
• Ablation Studies — 4× in this paper · explained in 1 episode
• Aggregation — 4× in this paper · explained in 1 episode
• Decoupling — 4× in this paper · explained in 2 episodes
• Interpretability — 4× in this paper · explained in 15 episodes
• Mass Spectrometry — 4× in this paper
• Adaptation — 3× in this paper · explained in 1 episode
• Consistency — 3× in this paper · explained in 3 episodes
• Embeddings — 3× in this paper · explained in 2 episodes
• Fine-Tuning — 3× in this paper · explained in 5 episodes
• Generalization — 3× in this paper · explained in 13 episodes
• Mixture-of-Experts (MoE) — 3× in this paper · explained in 7 episodes
• Sparse Mixture-of-Experts — 3× in this paper
• Sparsity — 3× in this paper · explained in 4 episodes
• Tokenization — 3× in this paper · explained in 2 episodes
• Contrastive Learning — 2× in this paper · explained in 5 episodes
• Decode — 2× in this paper · explained in 2 episodes
• Distribution Shift — 2× in this paper · explained in 5 episodes
• Entanglement — 2× in this paper · explained in 3 episodes
• Heavy Atom Count — 2× in this paper
• Multimodal Learning — 2× in this paper · explained in 2 episodes
• Nuclear Magnetic Resonance — 2× in this paper
• Partial Information Decomposition — 2× in this paper
• Cosine Similarity — 1× in this paper · explained in 3 episodes
• Degeneracy — 1× in this paper · explained in 3 episodes
• Fidelity — 1× in this paper · explained in 2 episodes
• Generative Model — 1× in this paper · explained in 2 episodes
• Generative Modeling — 1× in this paper · explained in 3 episodes
• Generative Models — 1× in this paper · explained in 2 episodes
• Loss Function — 1× in this paper · explained in 2 episodes
• Mixture of Experts — 1× in this paper · explained in 2 episodes
• Mixture-of-Experts (MoE) Models — 1× in this paper · explained in 3 episodes
• Multi-objective Optimization — 1× in this paper · explained in 4 episodes
• Multimodal Dataset — 1× in this paper · explained in 2 episodes
• Multimodal Fusion — 1× in this paper · explained in 3 episodes

Sources

• DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
• ST-MoE: Designing Stable and Transferable Sparse Expert Models
• Nonnegative Decomposition of Multivariate Information

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