Imagen de Portada

MC-GNNAS-Dock: Multi-criteria GNN-based Algorithm Selection for Molecular Docking

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Cao, Siyuan, Wu, Hongxuan, Wang, Jiabao Brad, Yuan, Yiliang, Misir, Mustafa
Formato:	Preprint
Publicado:	2025
Materias:	Artificial Intelligence
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking
por: Yuan, Yiliang, et al.
Publicado: (2024)

Molecular Embedding-Based Algorithm Selection in Protein-Ligand Docking
por: Wang, Jiabao Brad, et al.
Publicado: (2025)

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
por: Huang, Yufei, et al.
Publicado: (2024)

Beyond Numerical Features: CNN-Driven Algorithm Selection via Contour Plots for Continuous Black-Box Optimization
por: Yuan, Yiliang, et al.
Publicado: (2026)

Quantum-Inspired Machine Learning for Molecular Docking
por: Shu, Runqiu, et al.
Publicado: (2024)

Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows
por: Jain, Ajay N., et al.
Publicado: (2024)

FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation
por: Gao, Kaiyuan, et al.
Publicado: (2024)

Group Ligands Docking to Protein Pockets
por: Guan, Jiaqi, et al.
Publicado: (2025)

Learning to Dock: A Simulation-based Study on Closing the Sim2Real Gap in Autonomous Underwater Docking
por: Chang, Kevin, et al.
Publicado: (2025)

Fast and Accurate Blind Flexible Docking
por: Zhang, Zizhuo, et al.
Publicado: (2025)

Multi-RF Fusion with Multi-GNN Blending for Molecular Property Prediction
por: Bugaud, Zacharie
Publicado: (2026)

Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design
por: Stärk, Hannes, et al.
Publicado: (2023)

Deep Bayesian Reinforcement Learning for Spacecraft Proximity Maneuvers and Docking
por: Du, Desong, et al.
Publicado: (2023)

How Vision Becomes Language: A Layer-wise Information-Theoretic Analysis of Multimodal Reasoning
por: Wu, Hongxuan, et al.
Publicado: (2026)

DockSmith: Scaling Reliable Coding Environments via an Agentic Docker Builder
por: Zhang, Jiaran, et al.
Publicado: (2026)

Combining LLM Semantic Reasoning with GNN Structural Modeling for Multi-View Multi-Label Feature Selection
por: Chen, Zhiqi, et al.
Publicado: (2025)

FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction
por: Morehead, Alex, et al.
Publicado: (2024)

Don't Just Fine-tune the Agent, Tune the Environment
por: Lu, Siyuan, et al.
Publicado: (2025)

MASP: Scalable GNN-based Planning for Multi-Agent Navigation
por: Yang, Xinyi, et al.
Publicado: (2023)

Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores
por: Ciudad, Álvaro, et al.
Publicado: (2024)

LC–MS/MS Analysis, Molecular Docking, DFT Investigation, and Antioxidant Properties of Amphoricarpos praedictus
por: Hale Yildiz, et al.
Publicado: (2026)

The Docking Game: Loop Self-Play for Fast, Dynamic, and Accurate Prediction of Flexible Protein-Ligand Binding
por: Zhang, Youzhi, et al.
Publicado: (2025)

GNN-based Passenger Request Prediction
por: Makhdomi, Aqsa Ashraf, et al.
Publicado: (2023)

MillGNN: Learning Multi-Scale Lead-Lag Dependencies for Multi-Variate Time Series Forecasting
por: Wu, Binqing, et al.
Publicado: (2025)

GraphMind: Theorem Selection and Conclusion Generation Framework with Dynamic GNN for LLM Reasoning
por: Li, Yutong, et al.
Publicado: (2025)

LLMs as Zero-shot Graph Learners: Alignment of GNN Representations with LLM Token Embeddings
por: Wang, Duo, et al.
Publicado: (2024)

RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking
por: Balytskyi, Yaroslav, et al.
Publicado: (2025)

Unified Bayesian Frameworks for Multi-criteria Decision-making Problems
por: Mohammadi, Majid
Publicado: (2022)

AdaptViG: Adaptive Vision GNN with Exponential Decay Gating
por: Munir, Mustafa, et al.
Publicado: (2025)

Physics in Next-token Prediction
por: An, Hongjun, et al.
Publicado: (2024)

XAI-based Feature Selection for Improved Network Intrusion Detection Systems
por: Arreche, Osvaldo, et al.
Publicado: (2024)

Integrating Chemistry Knowledge in Large Language Models via Prompt Engineering
por: Liu, Hongxuan, et al.
Publicado: (2024)

Neural Algorithmic Reasoners informed Large Language Model for Multi-Agent Path Finding
por: Feng, Pu, et al.
Publicado: (2025)

LLM and GNN are Complementary: Distilling LLM for Multimodal Graph Learning
por: Xu, Junjie, et al.
Publicado: (2024)

Geometric Learning in Black-Box Optimization: A GNN Framework for Algorithm Performance Prediction
por: Kostovska, Ana, et al.
Publicado: (2025)

An Empirical Study of Realized GNN Expressiveness
por: Wang, Yanbo, et al.
Publicado: (2023)

RAG-R1: Incentivizing the Search and Reasoning Capabilities of LLMs through Multi-query Parallelism
por: Tan, Zhiwen, et al.
Publicado: (2025)

MoRE-GNN: Multi-omics Data Integration with a Heterogeneous Graph Autoencoder
por: Wang, Zhiyu, et al.
Publicado: (2025)

Learn from Global Correlations: Enhancing Evolutionary Algorithm via Spectral GNN
por: Ouyang, Kaichen, et al.
Publicado: (2024)

TrustGuard: GNN-based Robust and Explainable Trust Evaluation with Dynamicity Support
por: Wang, Jie, et al.
Publicado: (2023)