Copertina

IBEX: Information-Bottleneck-EXplored Coarse-to-Fine Molecular Generation under Limited Data

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Xu, Dong, Yang, Zhangfan, Yao, Jenna Xinyi, Song, Shuangbao, Zhu, Zexuan, Ji, Junkai
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Machine Learning Biomolecules
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion
di: Xu, Dong, et al.
Pubblicazione: (2025)

MODA: A Unified 3D Diffusion Framework for Multi-Task Target-Aware Molecular Generation
di: Xu, Dong, et al.
Pubblicazione: (2025)

BioLM-Score: Language-Prior Conditioned Probabilistic Geometric Potentials for Protein-Ligand Scoring
di: Yang, Zhangfan, et al.
Pubblicazione: (2026)

FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
di: Pan, Qihua, et al.
Pubblicazione: (2025)

Unveiling Scaling Behaviors in Molecular Language Models: Effects of Model Size, Data, and Representation
di: Xu, Dong, et al.
Pubblicazione: (2026)

Rethinking Drug-Drug Interaction Modeling as Generalizable Relation Learning
di: Xu, Dong, et al.
Pubblicazione: (2026)

DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties
di: Kim, Hyeongwoo, et al.
Pubblicazione: (2024)

Synthetic Protein-Ligand Complex Generation for Deep Molecular Docking
di: Khiari, Sofiene, et al.
Pubblicazione: (2025)

Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
di: Guo, Jeff, et al.
Pubblicazione: (2024)

Graph Diffusion Transformers for Multi-Conditional Molecular Generation
di: Liu, Gang, et al.
Pubblicazione: (2024)

Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization
di: Chen, Dingshuo, et al.
Pubblicazione: (2024)

Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
di: Majewski, Maciej, et al.
Pubblicazione: (2022)

Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
di: Lu, Shuqi, et al.
Pubblicazione: (2025)

Leveraging Conformational Diversity for Enhanced Structure-Based Virtual Screening: Insights from Molecular Dynamics Simulations of HIV-1 Protease-Ligand Complexes
di: Yang, Pei-Kun
Pubblicazione: (2025)

Mapping Still Matters: Coarse-Graining with Machine Learning Potentials
di: Görlich, Franz, et al.
Pubblicazione: (2025)

Discrimination vs. Generation: The Machine Learning Dichotomy for Dopaminergic Hit Discovery
di: Sobodu, Temitope, et al.
Pubblicazione: (2024)

An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
di: Xu, Minkai, et al.
Pubblicazione: (2021)

Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
di: Abeer, A N M Nafiz, et al.
Pubblicazione: (2024)

Generative Modeling of Molecular Dynamics Trajectories
di: Jing, Bowen, et al.
Pubblicazione: (2024)

Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
di: Murdeshwar, Sanya, et al.
Pubblicazione: (2026)

Old vaccines, new usages, surprisingly effective in solving the century-old problem -Inactivated African Swine Fever Virus vaccine induces safe and efficient immune protection through mucosal immunity
di: Jinlong, Yang, et al.
Pubblicazione: (2024)

Understanding Molecular Basis of PTPN11-Related Diseases
di: Um, Seungha, et al.
Pubblicazione: (2025)

QUBODock: A Pip-Installable QUBO Tool for Ligand Pose Generation
di: Yang, Pei-Kun
Pubblicazione: (2025)

Unified Guidance for Geometry-Conditioned Molecular Generation
di: Ayadi, Sirine, et al.
Pubblicazione: (2025)

Ligand Pose Generation via QUBO-Based Hotspot Sampling and Geometric Triplet Matching
di: Yang, Pei-Kun
Pubblicazione: (2025)

Molecular Communication-Based Quorum Sensing Disruption for Enhanced Immune Defense
di: Zulfiqar, Shees, et al.
Pubblicazione: (2024)

Molecular glues stabilize water-mediated hydrogen bonds in ternary complexes
di: Mathur, Apoorva, et al.
Pubblicazione: (2025)

TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
di: Rossi, Matteo, et al.
Pubblicazione: (2026)

Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling
di: Yang, Yuwei, et al.
Pubblicazione: (2024)

Generative Molecular Design with Steerable and Granular Synthesizability Control
di: Guo, Jeff, et al.
Pubblicazione: (2025)

Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
di: Fu, Cong, et al.
Pubblicazione: (2024)

Label-free detection of exosomes from different cellular sources based on surface-enhanced Raman spectroscopy combined with machine learning models
di: Li, Yang, et al.
Pubblicazione: (2024)

Decoding Polyphenol-Protein Interactions with Deep Learning: From Molecular Mechanisms to Food Applications
di: Liu, Qiang, et al.
Pubblicazione: (2025)

Comprehensive Insights into the Cholesterol-Mediated Modulation of Membrane Function through Molecular Dynamics Simulations
di: Khodadadi, Ehsaneh, et al.
Pubblicazione: (2025)

Preservation Constraints on aDNA Information Generation and the HSF Posterior Sourcing Framework: A First-Principles Critique of Conventional Methods
di: Zhao, Wan-Qian, et al.
Pubblicazione: (2026)

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
di: Adams, Keir, et al.
Pubblicazione: (2024)

De Novo Design of SIK3 Inhibitors via Feedback-Driven Fine-Tuning of Seq2Seq-VAE
di: Khan, ShahZeb, et al.
Pubblicazione: (2025)

Molecular design for cardiac cell differentiation using a small dataset and decorated shape features
di: Etezadi, Fatemeh, et al.
Pubblicazione: (2024)

Exploring the Role of Molecular Dynamics Simulations in Most Recent Cancer Research: Insights into Treatment Strategies
di: Bozorgpour, Reza
Pubblicazione: (2023)

MP2D: Constrained Monte Carlo Tree-Guided Diffusion for Multi-Objective Protein Sequence Design
di: Kong, Zitai, et al.
Pubblicazione: (2026)