Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"
☆11Apr 20, 2026Updated 6 months ago
Alternatives and similar repositories for stiefelFM
Users that are interested in stiefelFM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2023] Scaling Riemannian Diffusion Models☆11Dec 12, 2023Updated 2 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- Repo for distillation of chemical knowledge into python code☆13Sep 28, 2026Updated last month
- ☆14Mar 16, 2023Updated 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.
- ☆21Jun 26, 2023Updated 3 years ago
- Chemical intuition for surface science in a package.☆64May 8, 2026Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆18Sep 29, 2023Updated 3 years ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Irreducible Cartesian Natural Tensor Networks -- CarNet☆12Jul 13, 2026Updated 3 months ago
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 7 months ago
- 🧬 A Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 7 months ago
- Computational chemistry with free and open source software☆20Feb 2, 2022Updated 4 years ago
- 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.
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- ☆21Aug 29, 2026Updated 2 months ago
- A simple Jax implementation of influence functions.☆21Apr 9, 2024Updated 2 years ago
- ☆27Jul 30, 2025Updated last year
- Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena☆10Jul 17, 2026Updated 3 months ago
- A scalable architecture for generating 3D molecules atom-by-atom☆15Sep 6, 2025Updated last year
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 9 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- ☆40Oct 16, 2026Updated 3 weeks ago
- 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.
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated last month
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆22Aug 19, 2026Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- Fast, open RMSD_n crystal-packing similarity for molecular crystals (OXtalign)☆23Sep 18, 2026Updated last month
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆28Jun 5, 2026Updated 5 months ago
- LAVA: Lightweight Assignment of Variant Alleles☆17Dec 27, 2017Updated 8 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated last year
- Official PyTorch implementation of NeurIPS 2022 paper "Invertible Monotone Operators for Normalizing Flows"☆15Nov 28, 2022Updated 3 years ago
- If you craft a complex enough prompt, how well can frontier models one-shot a real-time 3D physics engine — tetrahedral soft bodies, shad…☆11Jun 10, 2026Updated 4 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- Plasmid.ai is the largest open-source toolkit for developing plasmid foundation models.☆14Jan 22, 2025Updated last year
- A Python package for data-mining the QM9 dataset☆21Mar 14, 2025Updated last year
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- ☆97Updated this week
- The Pyed Piper: Python Power At the Prompt☆21Mar 11, 2025Updated last year
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆16Jul 23, 2026Updated 3 months ago