Molecular Sets (MOSES): A Generative Modeling Benchmark
MOSES provides a standardized benchmarking platform for molecular generative models, featuring datasets, metrics, and …
Python
ChemBERTa-3: Open Source Training Framework
An open-source framework integrating DeepChem and Ray for training and benchmarking chemical foundation models like …
MERMaid: Multimodal Reaction Mining
Vision-language pipeline extracting chemical reaction data from PDF figures and tables into structured knowledge graphs …
Molecular String Renderer: Robust Visualization Tool
A robust, type-safe Python library for converting chemical strings (SMILES, SELFIES, InChI) into publication-quality …
Recent Advances in the SELFIES Library (2023)
Major updates to the SELFIES library, improved performance, expanded chemistry support, and new customization features.
Converting SMILES and SELFIES to 2D Molecular Images
A complete guide to generating high-quality 2D molecular structure images from SMILES and SELFIES strings using Python, …
Exponential Random Numbers: Two Classic Algorithms
Compare inverse transform sampling and von Neumann's rejection method for exponential random numbers with Python …
Modernizing Rahman''s 1964 Argon Simulation
A high-fidelity replication of foundational molecular dynamics using modern software engineering practices: caching, …
Modernizing Rahman's 1964 Argon Simulation
How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …
Synthetic Isomer Data Generation Pipeline
An end-to-end cheminformatics pipeline transforming 1D chemical formulas into 3D conformer datasets using graph …
Coulomb Matrices for Molecular Machine Learning
Learn how Coulomb matrices encode 3D molecular structure for machine learning from basic theory to Python implementation …
How Does Congress Actually Work? Data from 15K Bills
What happens to bills in Congress? Analyzing 15K+ bills from the 117th Congress to understand legislative patterns, …