Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).
☆22Mar 26, 2024Updated 2 years ago
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
- ☆12Mar 15, 2026Updated last month
- NMR structure elucidation☆20Jun 16, 2025Updated 10 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 5 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆17Dec 9, 2024Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆94Jul 23, 2024Updated last year
- design pipeline for protein, nucleic acid, and small molecule☆42Mar 5, 2026Updated 2 months ago
- Official implementation of "Discover network dynamics with neural symbolic regression"☆50Jan 6, 2026Updated 3 months 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☆55Jun 20, 2024Updated last year
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆20Jun 3, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Official Code Repository for the paper "Graph Generation with Diffusion Mixture" (ICML 2024).☆37May 20, 2024Updated last year
- scAce: an adaptive embedding and clustering method for scRNA-seq data☆12Sep 8, 2023Updated 2 years ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆114Sep 18, 2024Updated last year
- 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☆38Jun 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
- A Python script to map PDB ID + chain ID to UniProt ID.☆18Mar 7, 2024Updated 2 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ActiveDriverDB☆12May 1, 2023Updated 3 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.☆77Mar 30, 2026Updated last month
- 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 10 months ago
- Biological Information Extraction from Large Language Models (LLMs) (Journal of Computational Biology 2025)☆13Jun 18, 2025Updated 10 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆109Jun 3, 2025Updated 11 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆65Jul 29, 2025Updated 9 months ago
- ☆12Nov 19, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆34Jan 16, 2026Updated 3 months ago
- ☆66Jun 14, 2025Updated 10 months ago
- Useful and handy Jupyter Notebooks for Analysis☆21Oct 1, 2020Updated 5 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆36Apr 14, 2026Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated 11 months ago
- Najmanovich Research Group Toolkit for Elastic Networks☆12Apr 5, 2023Updated 3 years ago