Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
Fuente:
arXiv
Guardado en:
| Autores principales: | Yang, Zaifei, Chen, Weiyu, Wang, Yaqing, Kwok, James |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
por: Yang, Zaifei, et al.
Publicado: (2025)
por: Yang, Zaifei, et al.
Publicado: (2025)
DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
por: Li, Kun, et al.
Publicado: (2025)
por: Li, Kun, et al.
Publicado: (2025)
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
por: Pan, Qihua, et al.
Publicado: (2025)
por: Pan, Qihua, et al.
Publicado: (2025)
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
por: Qiu, Keyue, et al.
Publicado: (2024)
por: Qiu, Keyue, et al.
Publicado: (2024)
AutoBinder Agent: An MCP-Based Agent for End-to-End Protein Binder Design
por: Ge, Fukang, et al.
Publicado: (2026)
por: Ge, Fukang, et al.
Publicado: (2026)
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
por: Zhu, Yiheng, et al.
Publicado: (2025)
por: Zhu, Yiheng, et al.
Publicado: (2025)
SEISMO: Increasing Sample Efficiency in Molecular Optimization with a Trajectory-Aware LLM Agent
por: Krüger, Fabian P., et al.
Publicado: (2026)
por: Krüger, Fabian P., et al.
Publicado: (2026)
Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
por: Qiu, Keyue, et al.
Publicado: (2025)
por: Qiu, Keyue, et al.
Publicado: (2025)
Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization
por: Yu, Jiajun, et al.
Publicado: (2025)
por: Yu, Jiajun, et al.
Publicado: (2025)
Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
por: Wei, Chen, et al.
Publicado: (2026)
por: Wei, Chen, et al.
Publicado: (2026)
Fragment-Masked Diffusion for Molecular Optimization
por: Li, Kun, et al.
Publicado: (2024)
por: Li, Kun, et al.
Publicado: (2024)
Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular Representation
por: Wu, Juan-Ni, et al.
Publicado: (2024)
por: Wu, Juan-Ni, et al.
Publicado: (2024)
Conditioned Generative Modeling of Molecular Glues: A Realistic AI Approach for Synthesizable Drug-like Molecules
por: Islam, Naeyma N., et al.
Publicado: (2026)
por: Islam, Naeyma N., et al.
Publicado: (2026)
Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design
por: Boyar, Onur, et al.
Publicado: (2024)
por: Boyar, Onur, et al.
Publicado: (2024)
Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
por: Gil-Sorribes, Manel, et al.
Publicado: (2025)
por: Gil-Sorribes, Manel, et al.
Publicado: (2025)
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
por: Gao, Zijun, et al.
Publicado: (2025)
por: Gao, Zijun, et al.
Publicado: (2025)
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
por: Zhang, Odin, et al.
Publicado: (2024)
por: Zhang, Odin, et al.
Publicado: (2024)
A Hybrid Computational Intelligence Framework with Metaheuristic Optimization for Drug-Drug Interaction Prediction
por: Shamami, Maryam Abdollahi, et al.
Publicado: (2025)
por: Shamami, Maryam Abdollahi, et al.
Publicado: (2025)
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
por: Liu, Shengchao, et al.
Publicado: (2024)
por: Liu, Shengchao, et al.
Publicado: (2024)
Mitigating Exposure Bias in Score-Based Generation of Molecular Conformations
por: Wang, Sijia, et al.
Publicado: (2024)
por: Wang, Sijia, et al.
Publicado: (2024)
Molecular Generative Adversarial Network with Multi-Property Optimization
por: Tang, Huidong, et al.
Publicado: (2024)
por: Tang, Huidong, et al.
Publicado: (2024)
STELLA: Self-Evolving LLM Agent for Biomedical Research
por: Jin, Ruofan, et al.
Publicado: (2025)
por: Jin, Ruofan, et al.
Publicado: (2025)
Improving Protein Sequence Design through Designability Preference Optimization
por: Xue, Fanglei, et al.
Publicado: (2025)
por: Xue, Fanglei, et al.
Publicado: (2025)
Structure-Aware Contrastive Learning with Fine-Grained Binding Representations for Drug Discovery
por: Lan, Jing, et al.
Publicado: (2025)
por: Lan, Jing, et al.
Publicado: (2025)
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
por: Peng, Yangzhe, et al.
Publicado: (2025)
por: Peng, Yangzhe, et al.
Publicado: (2025)
PharmAgents: Building a Virtual Pharma with Large Language Model Agents
por: Gao, Bowen, et al.
Publicado: (2025)
por: Gao, Bowen, et al.
Publicado: (2025)
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery
por: Cao, He, et al.
Publicado: (2023)
por: Cao, He, et al.
Publicado: (2023)
Advanced Deep Learning Methods for Protein Structure Prediction and Design
por: Zhang, Yichao, et al.
Publicado: (2025)
por: Zhang, Yichao, et al.
Publicado: (2025)
MuCO: Generative Peptide Cyclization Empowered by Multi-stage Conformation Optimization
por: Wang, Yitian, et al.
Publicado: (2026)
por: Wang, Yitian, et al.
Publicado: (2026)
Pharmacology Knowledge Graphs: Do We Need Chemical Structure for Drug Repurposing?
por: Abo-Dahab, Youssef, et al.
Publicado: (2026)
por: Abo-Dahab, Youssef, et al.
Publicado: (2026)
Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
por: Du, Haotong, et al.
Publicado: (2024)
por: Du, Haotong, et al.
Publicado: (2024)
ProtTeX: Structure-In-Context Reasoning and Editing of Proteins with Large Language Models
por: Ma, Zicheng, et al.
Publicado: (2025)
por: Ma, Zicheng, et al.
Publicado: (2025)
DDIPrompt: Drug-Drug Interaction Event Prediction based on Graph Prompt Learning
por: Wang, Yingying, et al.
Publicado: (2024)
por: Wang, Yingying, et al.
Publicado: (2024)
NS-Pep: De novo Peptide Design with Non-Standard Amino Acids
por: Guo, Tao, et al.
Publicado: (2025)
por: Guo, Tao, et al.
Publicado: (2025)
Flows, straight but not so fast: Exploring the design space of Rectified Flows in Protein Design
por: Chen, Junhua, et al.
Publicado: (2025)
por: Chen, Junhua, et al.
Publicado: (2025)
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation
por: Smith, Andrew, et al.
Publicado: (2025)
por: Smith, Andrew, et al.
Publicado: (2025)
Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design
por: Xu, Ziyu, et al.
Publicado: (2026)
por: Xu, Ziyu, et al.
Publicado: (2026)
HelixFold-Multimer: Elevating Protein Complex Structure Prediction to New Heights
por: Fang, Xiaomin, et al.
Publicado: (2024)
por: Fang, Xiaomin, et al.
Publicado: (2024)
HelixDesign-Antibody: A Scalable Production-Grade Platform for Antibody Design Built on HelixFold3
por: Gao, Jie, et al.
Publicado: (2025)
por: Gao, Jie, et al.
Publicado: (2025)
MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
por: Zhu, Yihan, et al.
Publicado: (2025)
por: Zhu, Yihan, et al.
Publicado: (2025)
Ejemplares similares
-
KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
por: Yang, Zaifei, et al.
Publicado: (2025) -
DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
por: Li, Kun, et al.
Publicado: (2025) -
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
por: Pan, Qihua, et al.
Publicado: (2025) -
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
por: Qiu, Keyue, et al.
Publicado: (2024) -
AutoBinder Agent: An MCP-Based Agent for End-to-End Protein Binder Design
por: Ge, Fukang, et al.
Publicado: (2026)