Trending repositories for topic geometric-deep-learning

Graph Neural Network Library for PyTorch

A library for differentiable robotics.

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

MaSIF-neosurf: surface-based protein design for ternary complexes.

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Geometric Latent Diffusion Models for 3D Molecule Generation

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

MaSIF-neosurf: surface-based protein design for ternary complexes.

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Geometric Latent Diffusion Models for 3D Molecule Generation

A library for differentiable robotics.

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Graph Neural Network Library for PyTorch

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

Graph Neural Network Library for PyTorch

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

A library for differentiable robotics.

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

A curated list of topological deep learning (TDL) resources and links.

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

MaSIF-neosurf: surface-based protein design for ternary complexes.

Papers about Structure-based Drug Design (SBDD)

Geometric Latent Diffusion Models for 3D Molecule Generation

GraphGallery is a gallery for benchmarking Graph Neural Networks, From InplusLab.

Python package for graph neural networks in chemistry and biology

Protein Graph Library

Convolutional Neural Network for 3D meshes in PyTorch

StellarGraph - Machine Learning on Graphs

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

MaSIF-neosurf: surface-based protein design for ternary complexes.

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Papers about Structure-based Drug Design (SBDD)

A curated list of topological deep learning (TDL) resources and links.

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

Geometric Latent Diffusion Models for 3D Molecule Generation

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

A library for differentiable robotics.

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

GraphGallery is a gallery for benchmarking Graph Neural Networks, From InplusLab.

Graph Neural Network Library for PyTorch

Python package for graph neural networks in chemistry and biology

Protein Graph Library

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

Convolutional Neural Network for 3D meshes in PyTorch

StellarGraph - Machine Learning on Graphs

Graph Neural Network Library for PyTorch

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

A library for differentiable robotics.

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

PyTorch Extension Library of Optimized Graph Cluster Algorithms

Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/

Protein Graph Library

Convolutional Neural Network for 3D meshes in PyTorch

StellarGraph - Machine Learning on Graphs

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

SPECTRA: Spectral framework for evaluation of biomedical AI models

Geometric deep learning of protein–DNA binding specificity

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Papers about Structure-based Drug Design (SBDD)

A curated list of topological deep learning (TDL) resources and links.

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

SPECTRA: Spectral framework for evaluation of biomedical AI models

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

Geometric deep learning of protein–DNA binding specificity

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Papers about Structure-based Drug Design (SBDD)

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

Contextual AI models for single-cell protein biology

MaSIF-neosurf: surface-based protein design for ternary complexes.

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

A Python library for end-to-end learning on surfaces. It implements pre-processing functions that include geodesic algorithms, neural network layers that operate on surfaces, visualization tools and b...

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/

Geometric deep learning method to predict protein binding interfaces from a protein structure.

Transformer-based Spectral Graph Neural Networks

A curated list of topological deep learning (TDL) resources and links.

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"

Library to make any existing neural network architecture equivariant

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

SPECTRA: Spectral framework for evaluation of biomedical AI models

MaSIF-neosurf: surface-based protein design for ternary complexes.

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

Graph Neural Network Library for PyTorch

Drench yourself in Deep Learning, Reinforcement Learning, Machine Learning, Computer Vision, and NLP by learning from these exciting lectures!!

A library for differentiable robotics.

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

StellarGraph - Machine Learning on Graphs

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Convolutional Neural Network for 3D meshes in PyTorch

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Protein Graph Library

gRNAde: Geometric Deep Learning for 3D RNA inverse design

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

PyTorch Extension Library of Optimized Graph Cluster Algorithms

Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

A curated list of topological deep learning (TDL) resources and links.

Python package for graph neural networks in chemistry and biology

Geometric Latent Diffusion Models for 3D Molecule Generation

Papers about Structure-based Drug Design (SBDD)

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

List of Geometric GNNs for 3D atomic systems

Geometric deep learning of protein–DNA binding specificity

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

Official PyTorch and JAX Implementation of "Harmonics of Learning: Universal Fourier Features Emerge in Invariant Networks"

Papers about Structure-based Drug Design (SBDD)

Contextual AI models for single-cell protein biology

[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

gRNAde: Geometric Deep Learning for 3D RNA inverse design

List of Geometric GNNs for 3D atomic systems

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

A Python library for end-to-end learning on surfaces. It implements pre-processing functions that include geodesic algorithms, neural network layers that operate on surfaces, visualization tools and b...

Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"

Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

A curated list of topological deep learning (TDL) resources and links.

Laplacian2Mesh: Laplacian-Based Mesh Understanding

Geometric Latent Diffusion Models for 3D Molecule Generation

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

General Strategy for Unlearning in Graph Neural Networks