Protein function prediction using protein structures and deep graph neural networks.
☆22Jan 24, 2025Updated last year
Alternatives and similar repositories for TopEC
Users that are interested in TopEC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- Code for the paper "OneProt: Towards Multi-Modal Protein Foundation Models"☆23Oct 31, 2025Updated 7 months ago
- ☆28Oct 15, 2024Updated last year
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆54Nov 4, 2025Updated 7 months 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.
- ☆12Aug 6, 2024Updated last year
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 6 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆60Jan 28, 2026Updated 4 months ago
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆20Feb 18, 2025Updated last year
- ☆25Jan 30, 2025Updated last year
- ☆14Jan 8, 2025Updated last year
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆13Dec 13, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆22Dec 15, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protei…☆49Nov 4, 2025Updated 7 months ago
- ☆58Sep 11, 2024Updated last year
- 🧬 Fusion of protein sequence and structural information, using denoising pre-training network for zero-shot protein engineering (eLife 2…☆92Apr 10, 2026Updated last month
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 10 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated last year
- A conditionally adapted protein language model for the generation of enzymes☆24Nov 26, 2024Updated last year
- A benchmark dataset for protein-ligand co-folding prediction☆69Aug 13, 2025Updated 9 months ago
- ☆19May 16, 2026Updated 3 weeks ago
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆19Jan 8, 2025Updated last year
- 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.
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- LC-PLM: long-context protein language model based on BiMamba-S architecture☆25Jan 2, 2025Updated last year
- ☆24Sep 21, 2023Updated 2 years ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆49Nov 4, 2025Updated 7 months ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Code for ApoDock☆20Apr 7, 2025Updated last year
- ☆13May 21, 2024Updated 2 years ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- ☆26Oct 8, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 2 months ago
- Code fo ICLR2025 paper "A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer"☆22Jul 18, 2025Updated 10 months ago
- Docking Tool Benchmarking Workflow☆25Jul 17, 2024Updated last year
- Mutational Effect Transfer Learning (METL) framework for pretraining and finetuning biophysics-informed protein language models☆63Feb 3, 2026Updated 4 months ago
- Long disorder consensus predictor☆24Sep 2, 2025Updated 9 months ago
- Code for the paper "Learning to engineer protein flexibility".☆22Mar 24, 2026Updated 2 months ago
- Code and software used to design de novo protein nanomachines. Supplementary material for "Computational design of nanoscale rotational m…☆10Mar 19, 2022Updated 4 years ago