Statistics for topic drug-discovery

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Message Passing Neural Networks for Molecule Property Prediction

Python package for graph neural networks in chemistry and biology

Searching for structural similarities across billions of molecules in milliseconds

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Geometric Latent Diffusion Models for 3D Molecule Generation

Python package for graph neural networks in chemistry and biology

Message Passing Neural Networks for Molecule Property Prediction

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Message Passing Neural Networks for Molecule Property Prediction

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Web Interface for ChEMBL @ EMBL-EBI

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Message Passing Neural Networks for Molecule Property Prediction

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Searching for structural similarities across billions of molecules in milliseconds

Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

Single-Cell (Perturbation) Model Library

NVIDIA BioNeMo blueprint for generative AI-based virtual screening

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]

Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)

Python-based GUI to collect Feedback of Chemist in Molecules

Single-Cell (Perturbation) Model Library

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Message Passing Neural Networks for Molecule Property Prediction

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Mixed continous/categorical flow-matching model for de novo molecule generation.

Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]

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