Saved in:
| Main Authors: | Yang, Zaifei, Chen, Weiyu, Wang, Yaqing, Kwok, James |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2606.00555 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
by: Yang, Zaifei, et al.
Published: (2025)
by: Yang, Zaifei, et al.
Published: (2025)
DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
by: Li, Kun, et al.
Published: (2025)
by: Li, Kun, et al.
Published: (2025)
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
by: Pan, Qihua, et al.
Published: (2025)
by: Pan, Qihua, et al.
Published: (2025)
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
by: Qiu, Keyue, et al.
Published: (2024)
by: Qiu, Keyue, et al.
Published: (2024)
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
by: Zhu, Yiheng, et al.
Published: (2025)
by: Zhu, Yiheng, et al.
Published: (2025)
AutoBinder Agent: An MCP-Based Agent for End-to-End Protein Binder Design
by: Ge, Fukang, et al.
Published: (2026)
by: Ge, Fukang, et al.
Published: (2026)
Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
by: Qiu, Keyue, et al.
Published: (2025)
by: Qiu, Keyue, et al.
Published: (2025)
SEISMO: Increasing Sample Efficiency in Molecular Optimization with a Trajectory-Aware LLM Agent
by: Krüger, Fabian P., et al.
Published: (2026)
by: Krüger, Fabian P., et al.
Published: (2026)
Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization
by: Yu, Jiajun, et al.
Published: (2025)
by: Yu, Jiajun, et al.
Published: (2025)
Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
by: Wei, Chen, et al.
Published: (2026)
by: Wei, Chen, et al.
Published: (2026)
Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design
by: Boyar, Onur, et al.
Published: (2024)
by: Boyar, Onur, et al.
Published: (2024)
Fragment-Masked Diffusion for Molecular Optimization
by: Li, Kun, et al.
Published: (2024)
by: Li, Kun, et al.
Published: (2024)
Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular Representation
by: Wu, Juan-Ni, et al.
Published: (2024)
by: Wu, Juan-Ni, et al.
Published: (2024)
Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
by: Gil-Sorribes, Manel, et al.
Published: (2025)
by: Gil-Sorribes, Manel, et al.
Published: (2025)
Conditioned Generative Modeling of Molecular Glues: A Realistic AI Approach for Synthesizable Drug-like Molecules
by: Islam, Naeyma N., et al.
Published: (2026)
by: Islam, Naeyma N., et al.
Published: (2026)
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
by: Gao, Zijun, et al.
Published: (2025)
by: Gao, Zijun, et al.
Published: (2025)
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
by: Liu, Shengchao, et al.
Published: (2024)
by: Liu, Shengchao, et al.
Published: (2024)
A Hybrid Computational Intelligence Framework with Metaheuristic Optimization for Drug-Drug Interaction Prediction
by: Shamami, Maryam Abdollahi, et al.
Published: (2025)
by: Shamami, Maryam Abdollahi, et al.
Published: (2025)
Mitigating Exposure Bias in Score-Based Generation of Molecular Conformations
by: Wang, Sijia, et al.
Published: (2024)
by: Wang, Sijia, et al.
Published: (2024)
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
by: Zhang, Odin, et al.
Published: (2024)
by: Zhang, Odin, et al.
Published: (2024)
Molecular Generative Adversarial Network with Multi-Property Optimization
by: Tang, Huidong, et al.
Published: (2024)
by: Tang, Huidong, et al.
Published: (2024)
Improving Protein Sequence Design through Designability Preference Optimization
by: Xue, Fanglei, et al.
Published: (2025)
by: Xue, Fanglei, et al.
Published: (2025)
STELLA: Self-Evolving LLM Agent for Biomedical Research
by: Jin, Ruofan, et al.
Published: (2025)
by: Jin, Ruofan, et al.
Published: (2025)
Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design
by: Xu, Ziyu, et al.
Published: (2026)
by: Xu, Ziyu, et al.
Published: (2026)
Structure-Aware Contrastive Learning with Fine-Grained Binding Representations for Drug Discovery
by: Lan, Jing, et al.
Published: (2025)
by: Lan, Jing, et al.
Published: (2025)
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
by: Peng, Yangzhe, et al.
Published: (2025)
by: Peng, Yangzhe, et al.
Published: (2025)
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery
by: Cao, He, et al.
Published: (2023)
by: Cao, He, et al.
Published: (2023)
Advanced Deep Learning Methods for Protein Structure Prediction and Design
by: Zhang, Yichao, et al.
Published: (2025)
by: Zhang, Yichao, et al.
Published: (2025)
Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
by: Du, Haotong, et al.
Published: (2024)
by: Du, Haotong, et al.
Published: (2024)
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
by: Jian, Yue, et al.
Published: (2024)
by: Jian, Yue, et al.
Published: (2024)
DDIPrompt: Drug-Drug Interaction Event Prediction based on Graph Prompt Learning
by: Wang, Yingying, et al.
Published: (2024)
by: Wang, Yingying, et al.
Published: (2024)
Pharmacology Knowledge Graphs: Do We Need Chemical Structure for Drug Repurposing?
by: Abo-Dahab, Youssef, et al.
Published: (2026)
by: Abo-Dahab, Youssef, et al.
Published: (2026)
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation
by: Smith, Andrew, et al.
Published: (2025)
by: Smith, Andrew, et al.
Published: (2025)
PharmAgents: Building a Virtual Pharma with Large Language Model Agents
by: Gao, Bowen, et al.
Published: (2025)
by: Gao, Bowen, et al.
Published: (2025)
FragmentGPT: A Unified GPT Model for Fragment Growing, Linking, and Merging in Molecular Design
by: Liu, Xuefeng, et al.
Published: (2025)
by: Liu, Xuefeng, et al.
Published: (2025)
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
by: Tang, Xiangru, et al.
Published: (2024)
by: Tang, Xiangru, et al.
Published: (2024)
ActivityDiff: A diffusion model with Positive and Negative Activity Guidance for De Novo Drug Design
by: Zhou, Renyi, et al.
Published: (2025)
by: Zhou, Renyi, et al.
Published: (2025)
ProtTeX: Structure-In-Context Reasoning and Editing of Proteins with Large Language Models
by: Ma, Zicheng, et al.
Published: (2025)
by: Ma, Zicheng, et al.
Published: (2025)
MuCO: Generative Peptide Cyclization Empowered by Multi-stage Conformation Optimization
by: Wang, Yitian, et al.
Published: (2026)
by: Wang, Yitian, et al.
Published: (2026)
Flows, straight but not so fast: Exploring the design space of Rectified Flows in Protein Design
by: Chen, Junhua, et al.
Published: (2025)
by: Chen, Junhua, et al.
Published: (2025)
Similar Items
-
KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
by: Yang, Zaifei, et al.
Published: (2025) -
DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
by: Li, Kun, et al.
Published: (2025) -
FROGENT: An End-to-End Full-process Drug Design Multi-Agent System
by: Pan, Qihua, et al.
Published: (2025) -
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
by: Qiu, Keyue, et al.
Published: (2024) -
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
by: Zhu, Yiheng, et al.
Published: (2025)