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Drug Design

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Showing 151–200 of 440 papers

TitleStatusHype
3D Molecular Generation via Virtual Dynamics—0
Deep Denerative Models for Drug Design and Response—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties—0
Autonomous Drug Design with Multi-Armed Bandits—0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
AI challenges for predicting the impact of mutations on protein stability—0
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation—0
Lattice Protein Folding with Variational Annealing—0
Learning Protein Dynamics with Metastable Switching Systems—0
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design—0
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization—0
Automating reward function configuration for drug design—0
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design—0
Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners—0
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
Knowledge-based machine learning methods for macromolecular 3D structure prediction—0
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy—0
GFlowNet Pretraining with Inexpensive Rewards—0
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations—0
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly—0
Inverted repeats in coronavirus SARS-CoV-2 genome and implications in evolution—0
Knowledge-aware contrastive heterogeneous molecular graph learning—0
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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