Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
☆34Dec 8, 2023Updated 2 years ago
Alternatives and similar repositories for scalar-fields
Users that are interested in scalar-fields are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 7 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆92Dec 4, 2023Updated 2 years ago
- 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.
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆107Jul 30, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- ☆13May 26, 2022Updated 4 years ago
- Code for Pre-training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction (https://arxiv.org/abs/2301.12068)☆41Jul 9, 2023Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆22Jan 4, 2025Updated last year
- ☆30Aug 1, 2026Updated last month
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 3 years ago
- ☆15Apr 14, 2023Updated 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.
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆35Jul 29, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Sep 16, 2026Updated last week
- Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"☆96Dec 29, 2023Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆145Jul 16, 2025Updated last year
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- ☆23Oct 2, 2024Updated last year
- Fast protein backbone generation with SE(3) flow matching.☆330Jul 19, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Pose checks for 3D Structure-based Drug Design methods☆100Nov 3, 2024Updated last year
- ☆100Oct 15, 2024Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- Modelling protein conformational landscape with Alphafold☆62Aug 29, 2025Updated last year
- CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)☆17Aug 6, 2025Updated last year
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆63Jun 17, 2024Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated 2 weeks ago
- Topological transformer for protein-ligand complex interaction prediction.☆46Nov 25, 2025Updated 9 months ago
- 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.
- A conditionally adapted protein language model for the generation of enzymes☆24Nov 26, 2024Updated last year
- Protein structure datasets for machine learning.☆116Apr 22, 2025Updated last year
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Sep 5, 2026Updated 2 weeks ago
- ☆54May 10, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆411Nov 16, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆80Mar 27, 2025Updated last year