This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training
☆22Mar 30, 2024Updated 2 years ago
Alternatives and similar repositories for Frad
Users that are interested in Frad are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Jan 30, 2025Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- ☆16Nov 4, 2024Updated last year
- [Nature Communications] The implementation for the paper "An equivariant pretrained transformer for unified 3D molecular representation l…☆16Jun 25, 2026Updated last month
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆74Mar 5, 2026Updated 5 months ago
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching☆18Feb 13, 2026Updated 6 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆49Jul 27, 2023Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆218Sep 20, 2022Updated 3 years ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆23Jun 3, 2024Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ☆13May 28, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger☆61Jun 2, 2026Updated 2 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 11 months ago
- ☆33Jul 7, 2026Updated last month
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆17Aug 12, 2022Updated 4 years ago
- ☆11Sep 24, 2024Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- [NeurIPS 2024] The implementation for the paper "Geometric Trajectory Diffusion Models".☆39Jul 22, 2025Updated last year
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆31Aug 2, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Oct 8, 2023Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineer…☆40Oct 20, 2025Updated 9 months ago
- Processing the DisGeNET database of disease–gene association☆25Mar 26, 2016Updated 10 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆44Apr 2, 2025Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 5 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- Models and benchmarks for protein classification☆10Mar 21, 2023Updated 3 years ago
- [AAAI 2025] CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity Prediction☆40Dec 23, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Pytorch implementation of "Very Deep Graph Neural Networks via Noise Regularisation"☆10Aug 22, 2021Updated 4 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 5 years ago
- If CLIP Could Talk: Understanding Vision-Language Model Representations Through Their Preferred Concept Descriptions☆17Apr 4, 2024Updated 2 years ago
- Data efficient active learning for machine learning potentials☆19Jul 31, 2026Updated 2 weeks ago
- Source code for the paper 'Uncovering Neural Scaling Laws in Molecular Representation Learning' (NeurIPS 2023 Datasets and Benchmarks).☆14Dec 2, 2023Updated 2 years ago
- Triplet Graph Transformer☆54Sep 17, 2025Updated 11 months ago
- This is the repository for the NeurIPS-21 paper [Contrastive Graph Poisson Networks: Semi-Supervised Learning with Extremely Limited Labe…☆12Feb 28, 2023Updated 3 years ago