Cover Image

De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Sun, Xichen, Wei, Wentao, Rao, Jiahua, Xie, Jiancong, Yang, Yuedong
Format:	Preprint
Published:	2026
Subjects:	Machine Learning Artificial Intelligence
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A Novel Framework for Multi-Modal Protein Representation Learning
by: Zheng, Runjie, et al.
Published: (2025)

MADGEN: Mass-Spec attends to De Novo Molecular generation
by: Wang, Yinkai, et al.
Published: (2025)

Unlocking High-Fidelity Molecular Generation from Mass Spectra via Dual-Stream Line Graph Diffusion
by: Che, Xujun, et al.
Published: (2026)

Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra
by: Mismetti, Laura, et al.
Published: (2025)

Incorporating Retrieval-based Causal Learning with Information Bottlenecks for Interpretable Graph Neural Networks
by: Rao, Jiahua, et al.
Published: (2024)

MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design
by: Yan, Zimo, et al.
Published: (2025)

Molecular De Novo Design through Transformer-based Reinforcement Learning
by: Xu, Pengcheng, et al.
Published: (2023)

A 3D pocket-aware and affinity-guided diffusion model for lead optimization
by: Qiao, Anjie, et al.
Published: (2025)

MolRGen: A Training and Evaluation Setting for De Novo Molecular Generation with Reasonning Models
by: Formont, Philippe, et al.
Published: (2026)

Uncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design
by: Chen, Lianghong, et al.
Published: (2025)

JTreeformer: Graph-Transformer via Latent-Diffusion Model for Molecular Generation
by: Shi, Ji, et al.
Published: (2025)

Breaking the Modality Barrier: Generative Modeling for Accurate Molecule Retrieval from Mass Spectra
by: Zhang, Yiwen, et al.
Published: (2025)

t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation
by: Wu, Juan-Ni, et al.
Published: (2023)

Universal Biological Sequence Reranking for Improved De Novo Peptide Sequencing
by: Qiu, Zijie, et al.
Published: (2025)

Simulator and Experience Enhanced Diffusion Model for Comprehensive ECG Generation
by: Wang, Xiaoda, et al.
Published: (2025)

Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
by: Gaiński, Piotr, et al.
Published: (2025)

From Few to Many: Self-Improving Many-Shot Reasoners Through Iterative Optimization and Generation
by: Wan, Xingchen, et al.
Published: (2025)

Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling
by: Jin, Dian, et al.
Published: (2026)

GBC: Generalized Behavior-Cloning Framework for Whole-Body Humanoid Imitation
by: Yao, Yifei, et al.
Published: (2025)

Spectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table
by: Wang, Yufeng, et al.
Published: (2025)

Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling
by: Lin, Guang, et al.
Published: (2026)

Straight-Line Diffusion Model for Efficient 3D Molecular Generation
by: Ni, Yuyan, et al.
Published: (2025)

De Novo Generation of Hit-like Molecules from Gene Expression Profiles via Deep Learning
by: Li, Chen, et al.
Published: (2024)

Multimodal Clickbait Detection by De-confounding Biases Using Causal Representation Inference
by: Yu, Jianxing, et al.
Published: (2024)

DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
by: Wang, Liang, et al.
Published: (2025)

A Recursive Decomposition Framework for Causal Structure Learning in the Presence of Latent Variables
by: Li, Zheng, et al.
Published: (2026)

BindCLIP: A Unified Contrastive-Generative Representation Learning Framework for Virtual Screening
by: Qiao, Anjie, et al.
Published: (2026)

From Classification to Generation: An Open-Ended Paradigm for Adverse Drug Reaction Prediction Based on Graph-Motif Feature Fusion
by: Pi, Yuyan, et al.
Published: (2026)

Graph Diffusion Transformers are In-Context Molecular Designers
by: Liu, Gang, et al.
Published: (2025)

Preserving Diversity in Supervised Fine-Tuning of Large Language Models
by: Li, Ziniu, et al.
Published: (2024)

Theoretical Tensions in RLHF: Reconciling Empirical Success with Inconsistencies in Social Choice Theory
by: Xiao, Jiancong, et al.
Published: (2025)

Discriminative classification with generative features: bridging Naive Bayes and logistic regression
by: Terner, Zachary, et al.
Published: (2025)

Clifford Group Equivariant Diffusion Models for 3D Molecular Generation
by: Liu, Cong, et al.
Published: (2025)

Chain-of-Generation: Progressive Latent Diffusion for Text-Guided Molecular Design
by: Li, Lingxiao, et al.
Published: (2025)

Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
by: Park, Jiwoong, et al.
Published: (2024)

HyperNAS: Enhancing Architecture Representation for NAS Predictor via Hypernetwork
by: Lv, Jindi, et al.
Published: (2025)

Applications of Modular Co-Design for De Novo 3D Molecule Generation
by: Reidenbach, Danny, et al.
Published: (2025)

Testability of Instrumental Variables in Additive Nonlinear, Non-Constant Effects Models
by: Guo, Xichen, et al.
Published: (2024)

Diffusion-Driven Generative Framework for Molecular Conformation Prediction
by: Yang, Bobin, et al.
Published: (2023)

Pragma-VL: Towards a Pragmatic Arbitration of Safety and Helpfulness in MLLMs
by: Wen, Ming, et al.
Published: (2026)