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Drug Design

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Showing 201–225 of 440 papers

TitleStatusHype
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design—0
Token-Mol 1.0: Tokenized drug design with large language model—0
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation—0
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-AttentionCode0
Molecular Diffusion Models with Virtual Receptors—0
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design—0
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical MetricsCode0
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching—0
Diffusion Models in De Novo Drug Design—0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling—0
Guided Multi-objective Generative AI to Enhance Structure-based Drug DesignCode0
Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning—0
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES—0
Deep Lead Optimization: Leveraging Generative AI for Structural Modification—0
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design—0
ControlMol: Adding Substructure Control To Molecule Diffusion Models—0
Multi-objective generative AI for designing novel brain-targeting small molecules—0
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