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.
☆47Updated 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:
- ☆20Updated 5 months ago
- BayesOpt + LIFT☆73Updated 4 months ago
- Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems [ICML'25]☆101Updated 2 months ago
- ORB forcefield models from Orbital Materials☆484Updated 3 weeks ago
- Unofficial implementation of GotenNet, new SOTA 3d equivariant transformer, in Pytorch☆66Updated 5 months ago
- Molecular dynamics simulations with an LLM agent☆208Updated 5 months ago
- A scientific reasoning model, dataset, and reward functions for chemistry.☆130Updated 2 months ago
- ☆84Updated 4 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆54Updated this week
- ☆25Updated 2 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- The gzip classification method implemented for molecule classification.☆55Updated last year
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆51Updated 5 months ago
- Framework enabling modular interchange of language agents, environments, and optimizers☆106Updated this week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆252Updated 2 weeks ago
- ☆52Updated 2 years ago
- Code used by the "Clifford Group Equivariant Neural Networks" paper.☆84Updated last year
- The Forward-Forward Algorithm for Drug Discovery☆34Updated 2 years ago
- code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"☆121Updated last month
- A Fast, Simplified Model for Molecular Generation with Improved Physical Quality☆15Updated 2 months ago
- Searching for structural similarities across billions of molecules in milliseconds☆91Updated last year
- A language agent gym with challenging scientific tasks☆202Updated this week
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- ☆41Updated 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
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆108Updated 5 months ago
- Implementation of the Pairformer model used in AlphaFold 3☆14Updated last week
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆16Updated 2 weeks ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆52Updated last week
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆135Updated 3 years ago