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Drug Design

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Showing 101–150 of 440 papers

TitleStatusHype
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
Improving black-box optimization in VAE latent space using decoder uncertaintyCode1
Scientific Language Models for Biomedical Knowledge Base Completion: An Empirical StudyCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic CandidatesCode1
Assigning Confidence to Molecular Property PredictionCode1
Investigating 3D Atomic Environments for Enhanced QSARCode1
Multiscale Simulations of Complex Systems by Learning their Effective DynamicsCode1
We Should at Least Be Able to Design Molecules That Dock WellCode1
A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand TrajectoriesCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted RetrainingCode1
Drug–target affinity prediction using graph neural network and contact mapsCode1
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement LearningCode1
Accurate Protein Structure Prediction by Embeddings and Deep Learning RepresentationsCode1
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural NetworksCode1
Assay2Mol: large language model-based drug design using BioAssay contextCode0
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design—0
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation—0
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion—0
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule GenerationCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations—0
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly—0
Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization—0
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation—0
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design—0
A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks—0
Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening—0
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
DrugGen enhances drug discovery with large language models and reinforcement learningCode0
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension—0
Interpretable Multimodal Learning for Tumor Protein-Metal Binding: Progress, Challenges, and Perspectives—0
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks—0
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions—0
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design—0
Extracting Interpretable Logic Rules from Graph Neural Networks—0
Carbonic anhydrase II simulated with a universal neural network potentialCode0
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices—0
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—0
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation—0
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows—0
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models—0
Leveraging Sequence Purification for Accurate Prediction of Multiple Conformational States with AlphaFold2—0
Lattice Protein Folding with Variational Annealing—0
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks—0
Towards Efficient Molecular Property Optimization with Graph Energy Based Models—0
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