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Drug Design

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TitleStatusHype
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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