Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
☆52Nov 20, 2023Updated 2 years ago
Alternatives and similar repositories for neural-plexer-pytorch
Users that are interested in neural-plexer-pytorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of an Attention layer where each head can attend to more than just one token, using coordinate descent to pick topk☆47Jul 16, 2023Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- Implementation of Tranception, an attention network, paired with retrieval, that is SOTA for protein fitness prediction☆32Jun 19, 2022Updated 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.
- ☆17Nov 19, 2025Updated 5 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆32Mar 19, 2023Updated 3 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 9 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆90Dec 4, 2023Updated 2 years ago
- ☆12Dec 2, 2024Updated last year
- Implementation of SelfExtend from the paper "LLM Maybe LongLM: Self-Extend LLM Context Window Without Tuning" from Pytorch and Zeta☆13Nov 11, 2024Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 4 years ago
- Implementation of Denoising Diffusion for protein design, but using the new Equiformer (successor to SE3 Transformers) with some addition…☆57Dec 27, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- Implementation of the LDP module block in PyTorch and Zeta from the paper: "MobileVLM: A Fast, Strong and Open Vision Language Assistant …☆15Mar 11, 2024Updated 2 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- ☆10Jun 24, 2023Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆95Jul 15, 2025Updated 9 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 7 months ago
- Fold Conditioned protein design pipeline based on AF2Multimer Hallucination☆52Mar 25, 2026Updated last month
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- 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.
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- ☆16Jan 10, 2023Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Implementation of Invariant Point Attention, used for coordinate refinement in the structure module of Alphafold2, as a standalone Pytorc…☆171Nov 25, 2022Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆334Oct 28, 2024Updated last year
- ☆801May 27, 2025Updated 11 months ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Oct 28, 2023Updated 2 years ago
- My explorations into editing the knowledge and memories of an attention network☆35Dec 8, 2022Updated 3 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.
- A repository with exploration into using transformers to predict DNA ↔ transcription factor binding☆88Jun 2, 2022Updated 3 years ago
- Implementation for SE(3) diffusion model with application to protein backbone generation☆419Jul 3, 2023Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- ☆94Feb 14, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated last year