MAST: Motif-Augmented Diffusion with Search Tree for Spectroscopic Molecular Structure Elucidation
physics.chem-ph, cs.AI
Submitted: 2026-10-08
Updated: 2026-10-08
Code: https://github.com/Jia040223/MAST
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Sources
- DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
- Large Language Monkeys: Scaling Inference Compute with Repeated Sampling
- Think More, Hallucinate Less: Mitigating Hallucinations via Dual Process of Fast and Slow Thinking
- Classifier-Free Diffusion Guidance
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation
- ProtInvTree: Deliberate Protein Inverse Folding with Reward-guided Tree Search
- Decoupled Weight Decay Regularization
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
- Mutual Reasoning Makes Smaller LLMs Stronger Problem-Solvers
- Scaling LLM Test-Time Compute Optimally can be More Effective than Scaling Model Parameters
- Score-Based Generative Modeling through Stochastic Differential Equations
- DiGress: Discrete Denoising diffusion for graph generation
- MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
- DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
- Self-Consistency Improves Chain of Thought Reasoning in Language Models
- Inference Scaling Laws: An Empirical Analysis of Compute-Optimal Inference for Problem-Solving with Language Models
- GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation
- Mulberry: Empowering MLLM with o1-like Reasoning and Reflection via Collective Monte Carlo Tree Search
- Accessing GPT-4 level Mathematical Olympiad Solutions via Monte Carlo Tree Self-refine with LLaMa-3 8B
- Boosting LLM's Molecular Structure Elucidation with Knowledge Enhanced Tree Search Reasoning
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