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Drug Design

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Showing 251–300 of 440 papers

TitleStatusHype
Computational Explorations in Biomedicine: Unraveling Molecular Dynamics for Cancer, Drug Delivery, and Biomolecular Insights using LAMMPS Simulations—0
STRIDE: Structure-guided Generation for Inverse Design of Molecules—0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties—0
De Novo Drug Design with Joint Transformers—0
A Comprehensive Review of Generative AI in Healthcare—0
Language models in molecular discovery—0
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug DesignCode0
GGL-PPI: Geometric Graph Learning to Predict Mutation-Induced Binding Free Energy ChangesCode0
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery—0
NLRP3 monomer Functional Dynamics: from the Effects of Allosteric Binding to Implications for Drug Design—0
Unveiling the frontiers of deep learning: innovations shaping diverse domains—0
The known unknowns of the Hsp90 chaperone—0
Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models—0
Learning MDL logic programs from noisy dataCode0
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
ReactIE: Enhancing Chemical Reaction Extraction with Weak Supervision—0
Meta-Path-based Probabilistic Soft Logic for Drug-Target Interaction Prediction—0
GEO-Nav: a geometric dataset of voltage-gated sodium channelsCode0
SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design—0
Happy People -- Image Synthesis as Black-Box Optimization Problem in the Discrete Latent Space of Deep Generative Models—0
Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation—0
Balancing Exploration and Exploitation: Disentangled β-CVAE in De Novo Drug Design—0
Approximation-Generalization Trade-offs under (Approximate) Group Equivariance—0
Generation of 3D Molecules in Pockets via Language Model—0
In Silico Approaches to Deliver Better Antibodies by Design: The Past, the Present and the Future—0
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
An Equivariant Generative Framework for Molecular Graph-Structure Co-DesignCode0
Evaluation of GPT and BERT-based models on identifying protein-protein interactions in biomedical text—0
Utilizing Reinforcement Learning for de novo Drug DesignCode0
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
DP-Fast MH: Private, Fast, and Accurate Metropolis-Hastings for Large-Scale Bayesian InferenceCode0
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?—0
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation—0
Machine learning for the prediction of safe and biologically active organophosphorus molecules—0
ClaPIM: Scalable Sequence CLAssification using Processing-In-MemoryCode0
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding—0
Transfer Learning for Bayesian Optimization: A Survey—0
3D Molecular Generation via Virtual Dynamics—0
Protein-protein docking using a tensor train black-box optimization method—0
Persistent Dirac for molecular representation—0
Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy—0
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes—0
Geometric Graph Learning with Extended Atom-Types Features for Protein-Ligand Binding Affinity PredictionCode0
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