timduignan / Scalable-Electrolyte-SimulationLinks
This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy"** by Junji Zhang, Joshua Pagotto, Tim Gould, and Timothy T. Duignan.
☆48Updated last year
Alternatives and similar repositories for Scalable-Electrolyte-Simulation
Users that are interested in Scalable-Electrolyte-Simulation are comparing it to the libraries listed below
Sorting:
- BayesOpt + LIFT☆74Updated 6 months ago
- ☆20Updated 7 months ago
- The gzip classification method implemented for molecule classification.☆55Updated last year
- Molecular dynamics simulations with an LLM agent☆215Updated 7 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆56Updated 2 months ago
- Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems [ICML'25]☆108Updated last month
- A scientific reasoning model, dataset, and reward functions for chemistry.☆148Updated 3 weeks ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- Unofficial implementation of GotenNet, new SOTA 3d equivariant transformer, in Pytorch☆67Updated 7 months ago
- ORB forcefield models from Orbital Materials☆513Updated 2 weeks ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆52Updated 7 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆270Updated 2 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆109Updated 7 months ago
- The Forward-Forward Algorithm for Drug Discovery☆34Updated 2 years ago
- Searching for structural similarities across billions of molecules in milliseconds☆92Updated 3 weeks ago
- Code used by the "Clifford Group Equivariant Neural Networks" paper.☆86Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- ☆26Updated 2 years ago
- code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"☆125Updated 3 months ago
- ☆53Updated 3 years ago
- Minimal AlphaFold☆55Updated last year
- ☆25Updated 3 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 9 months ago
- ☆86Updated 6 months ago
- Bare-bones implementations of some generative models in Jax: diffusion, normalizing flows, consistency models, flow matching, (beta)-VAEs…☆137Updated last year
- PySCF on IPU☆44Updated last year
- Implementation of the Pairformer model used in AlphaFold 3☆14Updated last week
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆17Updated last month
- ☆40Updated last year
- Your favourite classical machine learning algos on the GPU/TPU☆20Updated 10 months ago