lucidrains / neural-plexer-pytorch
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
☆50Updated last year
Alternatives and similar repositories for neural-plexer-pytorch:
Users that are interested in neural-plexer-pytorch are comparing it to the libraries listed below
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆51Updated 2 months ago
- Molecular Out-Of-Distribution☆37Updated 2 weeks ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆43Updated last month
- Implementation of Denoising Diffusion for protein design, but using the new Equiformer (successor to SE3 Transformers) with some addition …☆56Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆57Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆85Updated last year
- ☆38Updated 2 months ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- ☆27Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆25Updated last week
- ☆31Updated last week
- ☆28Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 months ago
- A Modular Architecture for Deep Learning Systems☆40Updated 3 weeks ago
- ☆71Updated 2 years ago
- ☆43Updated last month
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆96Updated 9 months ago
- ML-guided enzyme engineering☆61Updated 2 weeks ago
- Run OpenMM with forces provided by any Python program☆34Updated 4 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆60Updated 11 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆77Updated 9 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago
- ☆12Updated 5 months ago
- Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequ…☆89Updated 2 years ago
- The software system of improving AlphaFold2- and AlphaFold-Multimer-based protein tertiary & quaternary structure prediction. It was deve…☆28Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 7 months ago
- ☆60Updated last year