Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).
☆20Mar 26, 2024Updated last year
Alternatives and similar repositories for GTMGC
Users that are interested in GTMGC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- ☆16Sep 15, 2025Updated 6 months ago
- ☆12Mar 15, 2026Updated last week
- Quantum-mechanical molecular representations☆28Jan 27, 2026Updated last month
- NMR structure elucidation☆20Jun 16, 2025Updated 9 months ago
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆15Nov 16, 2023Updated 2 years ago
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 4 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆89Jul 23, 2024Updated last year
- design pipeline for protein, nucleic acid, and small molecule☆42Mar 5, 2026Updated 2 weeks ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Jun 9, 2023Updated 2 years ago
- Ongoing project: a library for graph foundation model☆13Feb 7, 2024Updated 2 years ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆54Jun 20, 2024Updated last year
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆19Jun 3, 2024Updated last year
- Official Code Repository for the paper "Graph Generation with Diffusion Mixture" (ICML 2024).☆37May 20, 2024Updated last year
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆113Sep 18, 2024Updated last year
- scAce: an adaptive embedding and clustering method for scRNA-seq data☆12Sep 8, 2023Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated last year
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆36Jun 11, 2023Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Geometric Deep Learning @ University of Cambridge☆27Mar 2, 2025Updated last year
- ActiveDriverDB☆12May 1, 2023Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆50Dec 18, 2024Updated last year
- KERMT is a pretrained graph neural network model for molecular property prediction.☆64Mar 16, 2026Updated last week
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Jun 11, 2024Updated last year
- [ICCAD 2025] Squant☆15Jul 3, 2025Updated 8 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆106Jun 3, 2025Updated 9 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆65Jul 29, 2025Updated 7 months ago
- [EMNLP 2023] Once Upon a *Time* in *Graph*: Relative-Time Pretraining for Complex Temporal Reasoning☆17Oct 31, 2023Updated 2 years ago
- ☆12Nov 19, 2023Updated 2 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆33Jan 16, 2026Updated 2 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated 9 months ago
- ☆65Jun 14, 2025Updated 9 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Useful and handy Jupyter Notebooks for Analysis☆21Oct 1, 2020Updated 5 years ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆49Sep 14, 2023Updated 2 years ago
- Najmanovich Research Group Toolkit for Elastic Networks☆12Apr 5, 2023Updated 2 years ago
- Heterogeneous Causal Metapath Graph Neural Network for Gene-Microbe-Disease Association Prediction☆12Aug 19, 2024Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Jul 27, 2023Updated 2 years ago