Stars
Source code for molecular graphics program UCSF ChimeraX
Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.
Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
TensorFlow Neural Machine Translation Tutorial
a package to simulate fluid surfaces and biomembranes
Workshop materials for 2025 POSE workshop
DeepMSProfiler, an innovative data analysis tool focused on liquid chromatography mass spectrometry (LC-MS) data.
Benchmarking human and machine learning performance.
An extremely fast Python package and project manager, written in Rust.
The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"
Automated analysis of LCMS data for high throughput chemistry experiments
Pyteomics is a collection of lightweight and handy tools for Python that help to handle various sorts of proteomics data. Pyteomics provides a growing set of modules to facilitate the most common t…
Describe and apply transformation on molecular structures and topologies
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Supplementary data files for "A Computational Model Replicating the Lipid Composition of a Human Epithelial Plasma Membrane "
Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts
High accuracy RAG for answering questions from scientific documents with citations