☆14Sep 19, 2024Updated last year
Alternatives and similar repositories for apnet
Users that are interested in apnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆17Nov 6, 2025Updated 7 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆35Feb 9, 2026Updated 4 months ago
- ☆18Oct 30, 2023Updated 2 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆47Mar 23, 2026Updated 2 months ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 2 years ago
- ☆11Apr 29, 2026Updated last month
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- Transfer learning for Mutation Effect Prediction☆17Feb 13, 2024Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years 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.
- TiTiler demo APP with Sentinel and Landsat AWS Public Datasets☆15Jan 29, 2024Updated 2 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Accurate prediction of protein pKa with representation learning☆46Feb 15, 2025Updated last year
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆19Dec 4, 2025Updated 6 months ago
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆18Feb 8, 2024Updated 2 years ago
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆84Updated this week
- ☆47Nov 29, 2025Updated 6 months ago
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆20Nov 10, 2021Updated 4 years ago
- An open source application for the quick analysis of titration data.☆12May 1, 2021Updated 5 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 4 months ago
- ☆25Mar 9, 2026Updated 3 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆57Feb 24, 2022Updated 4 years ago
- Rendering protein mutation movies from predicted 3D structures☆20Dec 7, 2023Updated 2 years ago
- ☆42Jul 8, 2023Updated 2 years ago
- ☆25Mar 20, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A fragment-based molecular assembly toolkit☆46May 6, 2026Updated last month
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 2 years ago
- Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.☆40Sep 25, 2024Updated last year
- SST2 implementation in openmm☆22Jan 19, 2026Updated 4 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- ☆17Nov 20, 2025Updated 6 months ago