Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)
☆23Oct 16, 2023Updated 2 years ago
Alternatives and similar repositories for iMoLD
Users that are interested in iMoLD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Feb 16, 2023Updated 3 years ago
- Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]☆20Jun 29, 2023Updated 3 years ago
- [NeurIPS 2023] Does Invariant Graph Learning via Environment Augmentation Learn Invariance?☆23Aug 25, 2024Updated 2 years ago
- ☆16Mar 16, 2023Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Official implementation for GraphDE: A Generative Framework for Debiased Learning and Out-of-Distribution Detection on Graphs (NeurIPS 20 …☆20Oct 14, 2022Updated 3 years ago
- Open-Protein is an open source pre-training platform that supports multiple protein pre-training models and downstream tasks.☆19Apr 14, 2023Updated 3 years ago
- GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]☆210Feb 21, 2025Updated last year
- ATS for NeurIPS 2021☆25Nov 4, 2021Updated 4 years ago
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆16Nov 16, 2023Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆195Dec 17, 2024Updated last year
- ☆31Jan 20, 2026Updated 8 months ago
- This is the code of our work Are More Layers Beneficial to Graph Transformers? published on ICLR 2023.☆22May 27, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆140Mar 18, 2024Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- ☆14Nov 1, 2023Updated 2 years ago
- Structure-based out-of-distribution (OOD) material property prediction: a benchmark study☆14May 17, 2025Updated last year
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 7 months ago
- ☆19Sep 4, 2025Updated last year
- LLM for Drug Editing, ICLR 2024☆163May 28, 2024Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆137Jun 9, 2023Updated 3 years ago
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆23Aug 30, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆262Jun 27, 2025Updated last year
- A curated list of resources for OOD detection with graph data.☆19Dec 30, 2023Updated 2 years ago
- NeurIPS2022-Debiasing Graph Neural Networks via Learning Disentangled Causal Substructure☆47Nov 13, 2023Updated 2 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆129Aug 18, 2023Updated 3 years ago
- Code for paper: "Removing Biases from Molecular Representations via Information Maximization"☆21Apr 4, 2024Updated 2 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- ☆13Apr 2, 2025Updated last year
- The official source code for "Shift-Robust Molecular Relational Learning with Causal Substructure"☆25May 31, 2023Updated 3 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆20Jun 1, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- [ICML 2025] Hierarchical Graph Tokenization for Molecule-Language Alignment☆17Aug 18, 2025Updated last year
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆41Mar 16, 2024Updated 2 years ago
- MDM☆59Feb 9, 2024Updated 2 years ago
- This is for Meridian (Traditional Chinese Medicine conception) prediction by machining learning method.☆12Sep 30, 2019Updated 6 years ago
- Python package for the ASKCOS platform for prediction of chemical reactivity☆26Feb 24, 2022Updated 4 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- Active learning☆28Dec 17, 2020Updated 5 years ago