Deep Residual Learning for Molecular Force Fields
☆13Aug 12, 2026Updated 2 months ago
Alternatives and similar repositories for ResFF
Users that are interested in ResFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Distribution package for BaNDyT: Bayesian Network Analysis of Dynamic Trajectories☆11Mar 30, 2026Updated 6 months ago
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Oct 14, 2026Updated 2 weeks ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆16Aug 8, 2025Updated last year
- DyNoPy☆10Sep 5, 2024Updated 2 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.
- Reinforcement learning based cyclic peptide binder design☆20Jul 22, 2025Updated last year
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- ☆13Mar 9, 2026Updated 7 months ago
- ☆20Nov 10, 2021Updated 4 years ago
- ☆19Jan 18, 2026Updated 9 months ago
- Code for deep learning guided design of dynamic proteins☆38Jul 16, 2024Updated 2 years ago
- ☆30Sep 8, 2024Updated 2 years ago
- Phenomics guided molecule generation with GFlowNets☆12Aug 21, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 6 months ago
- ☆19Aug 8, 2024Updated 2 years ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆17Sep 17, 2026Updated last month
- ☆15Feb 23, 2026Updated 8 months ago
- QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry (JCIM 2025)☆12Oct 5, 2025Updated last year
- Heuristic energy-based cyclic peptide design☆17Feb 21, 2025Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆17Mar 27, 2026Updated 7 months ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆47Jul 20, 2026Updated 3 months ago
- A Python-based, modular, open-source, extensible tool for calculating transport properties from Gromacs and LAMMPS simulations☆13Aug 1, 2026Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- MDDG is a lightweight Python code that allows MD trajectories to be visualised in terms of disconnectivity graphs.☆12Jul 23, 2026Updated 3 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- LamNet: an Alchemical-Path-Aware Graph Neural Network to Accelerate Binding Free Energy Calculation☆14Jul 10, 2025Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆65Mar 30, 2026Updated 6 months ago
- Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/…☆34Updated this week
- 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.
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated 2 years ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆37May 2, 2026Updated 5 months ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- This is repository for "Automated transition state generation for mechanistic exploration in organic synthesis"☆15Sep 7, 2026Updated last month
- Deep Learning Model for Conformational Transition☆15Aug 18, 2026Updated 2 months ago
- Code for "Strategy-first synthesis planning for complex natural products"☆28Sep 8, 2026Updated last month
- In silico directed evolution of peptide binders with AlphaFold☆282Sep 25, 2026Updated last month