shamim-hussain / tgtLinks
Triplet Graph Transformer
☆46Updated last year
Alternatives and similar repositories for tgt
Users that are interested in tgt are comparing it to the libraries listed below
Sorting:
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆45Updated 9 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆27Updated 2 months ago
- Molecular Hypergraph Neural Network☆38Updated 2 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆43Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆84Updated 3 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆125Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- A curated list of papers related to molecular diffusion models.☆59Updated 3 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Official repository for MolCRAFT series☆116Updated 2 months ago
- ☆26Updated 2 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 10 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆45Updated 2 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆124Updated 2 weeks ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- The official implementation of dual-view molecule pre-training.☆42Updated 3 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆56Updated 8 months ago
- ☆64Updated 4 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆55Updated last year
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆26Updated last week