OTGNN code
☆57Jun 5, 2020Updated 6 years ago
Alternatives and similar repositories for OTGNN
Users that are interested in OTGNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆61Mar 24, 2019Updated 7 years ago
- MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide Chemical-Protein Interactions: Application to GPCRome Deorphan…☆11Oct 16, 2022Updated 4 years ago
- Code for "Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation" paper. Machine Learning for Molecu…☆33Sep 23, 2021Updated 5 years ago
- Source code for "Improving Attention Mechanism in Graph Neural Networks via Cardinality Preservation" (IJCAI 2020)☆17Jul 25, 2024Updated 2 years ago
- ☆165Mar 14, 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.
- Explore Mixture of Experts in Graph Neural Networks☆11Dec 11, 2019Updated 6 years ago
- ☆10Jun 22, 2022Updated 4 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated 2 years ago
- Code for ICML 2020 "Graph Optimal Transport for Cross-Domain Alignment"☆164Jul 24, 2020Updated 6 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- ☆13May 16, 2018Updated 8 years ago
- Official implementation for the paper "EBMDOCK: NEURAL PROBABILISTIC PROTEIN-PROTEIN DOCKING VIA A DIFFERENTIABLE ENERGY-BASED MODEL" (IC…☆15Apr 24, 2024Updated 2 years ago
- Benchmarking equivariant neural networks.☆10Dec 5, 2020Updated 5 years ago
- ☆15Sep 14, 2021Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated 5 months ago
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…☆14Aug 5, 2026Updated 3 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 3 years ago
- ☆81Oct 20, 2023Updated 3 years ago
- Geometric algebra attention mechanism for tensorflow, keras, pytorch, and jax☆22Jan 24, 2024Updated 2 years ago
- [ICML2023] InfoOT: Information Maximizing Optimal Transport☆41Apr 27, 2023Updated 3 years ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆15Sep 4, 2025Updated last year
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆18May 10, 2026Updated 5 months ago
- Robust Optimal Transport code☆43Oct 6, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Human-AI Co-discovery system☆16Jul 2, 2026Updated 4 months ago
- ☆41Jul 5, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆282Oct 1, 2026Updated last month
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Sep 15, 2023Updated 3 years ago
- ☆12Jul 4, 2025Updated last year
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆42Jan 14, 2023Updated 3 years ago
- Closed form Entropic OT for balanced and unbalanced Gaussians☆17Sep 29, 2021Updated 5 years ago
- Code for "Fast Unbalanced Optimal Transport on a Tree" (NeurIPS 2020)☆13Oct 22, 2020Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆57Oct 20, 2021Updated 5 years ago
- Well-trained models and generative outcomes for the paper "Benchmarking Study of Deep Generative Models for Inverse Polymer Design"☆12Aug 8, 2025Updated last year
- Symmetric Positive Definite (SPD) layers for PyTorch☆13Jul 13, 2022Updated 4 years ago
- Quaternion Product Units for Deep Learning on 3D Rotation Groups☆19May 19, 2020Updated 6 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆31Oct 18, 2024Updated 2 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆72Nov 15, 2023Updated 2 years ago
- Official PyTorch implementation for the paper Generalizable Face Landmarking Guided by Conditional Face Warping (CVPR 2024).☆25Nov 21, 2024Updated last year