A CLI tool for fetching and managing CIDR IP ranges from RIRs with firewall integration.

IP blocklist extension for Ubuntu ufw firewall

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

MSE 298 Final Project, Machine Learning for Materials Science; UCLA Winter 2025

Master programming by recreating your favorite technologies from scratch.

A deep learning model for predicting the size and morphology of colloidal nanocrystals (or quantum dots) from synthesis schemes

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

train and use graph-based ML models of potential energy surfaces

Use your Neovim like using Cursor AI IDE!

A simple, fast and user-friendly alternative to 'find'

ORB forcefield models from Orbital Materials

High accuracy RAG for answering questions from scientific documents with citations

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

a curated list of resources for everyone interested in learning about digital chemistry

Literature survey, paper reviews, experimental setups and a collection of implementations for baselines methods for predictive uncertainty estimation in deep learning models.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

Codebase for reproducing the experiments of the semantic uncertainty paper (short-phrase and sentence-length experiments).

Minimal and clean examples of machine learning algorithms implementations

Statistical Mechanics on Lattices

An overview of literature that discusses the use of machine learning for atomistic simulations

[TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators

A workflow for reproducible and open scientific articles

An extremely fast Python package and project manager, written in Rust.

Implement a ChatGPT-like LLM in PyTorch from scratch, step by step

A Python nearest neighbor descent for approximate nearest neighbors

A principled instruction benchmark on formulating effective queries and prompts for large language models (LLMs). Our paper: https://arxiv.org/abs/2312.16171