☆18Dec 3, 2025Updated 8 months ago
Alternatives and similar repositories for goflow
Users that are interested in goflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 3 weeks ago
- A python package for efficient conformer sampling for transition states☆26Jun 10, 2026Updated 2 months ago
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- Modular deep learning framework for chemical reactions☆73May 12, 2026Updated 3 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆48Aug 19, 2026Updated last week
- 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.
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆18Jun 17, 2026Updated 2 months ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated 11 months ago
- Megalodon☆24Jul 22, 2025Updated last year
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 8 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- ☆31Jul 8, 2026Updated last month
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 5 years ago
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 4 months 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.
- ☆16Jul 6, 2023Updated 3 years ago
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆25Aug 11, 2026Updated 2 weeks ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆15Updated this week
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 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.
- ☆32Oct 29, 2023Updated 2 years ago
- ☆10Feb 3, 2025Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆142Aug 17, 2026Updated last week
- ☆20Nov 19, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 weeks ago
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- ☆27Jul 30, 2025Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 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.
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated 6 months ago
- ☆30Updated this week
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 4 months ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆17Mar 29, 2026Updated 5 months ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆20May 16, 2026Updated 3 months ago