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Drug Design

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TitleStatusHype
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—0
Genesis: Towards the Automation of Systems Biology Research—0
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization—0
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction—0
Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix—0
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design—0
Graph Memory Networks for Molecular Activity Prediction—0
ControlMol: Adding Substructure Control To Molecule Diffusion Models—0
Continuous Representation of Molecules Using Graph Variational Autoencoder—0
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery—0
Happy People -- Image Synthesis as Black-Box Optimization Problem in the Discrete Latent Space of Deep Generative Models—0
Hashing for Protein Structure Similarity Search—0
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks—0
FRnet-DTI: Deep Convolutional Neural Networks with Evolutionary and Structural Features for Drug-Target Interaction—0
Highly Scalable Tensor Factorization for Prediction of Drug-Protein Interaction Type—0
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation—0
Frequent Itemset-driven Search for Finding Minimum Node Separators in Complex Networks—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension—0
Hybrid quantum cycle generative adversarial network for small molecule generation—0
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery—0
Computing Absolute Free Energy with Deep Generative Models—0
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