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Drug Design
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이 태스크와 하위 분야의 관련 논문입니다. 실제 성능 비교는 평가 결과에서 확인하세요.
TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical Quality
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion
Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation
Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly
Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening
Synergistic Benefits of Joint Molecule Generation and Property Prediction
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific Publications
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension
Interpretable Multimodal Learning for Tumor Protein-Metal Binding: Progress, Challenges, and Perspectives
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions
Extracting Interpretable Logic Rules from Graph Neural Networks
Carbonic anhydrase II simulated with a universal neural network potential
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models
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