dskoda
Follow
Starred repositories
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
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
An overview of literature that discusses the use of machine learning for atomistic simulations
A repo to finetune NNIPs by training on observables
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
A collection of Nerual Network Models for chemistry
Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
A code to generate atomic structure with symmetry
Zotero extension to retrieve and validate DOIs and shortDOIs
