ChemBERTa-3: Open Source Training Framework
An open-source framework integrating DeepChem and Ray for training and benchmarking chemical foundation models like …
Python
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 SELFIES Strings to 2D Molecular Images
Visualize SELFIES molecular representations and test their 100% robustness through random sampling experiments.
Converting SMILES Strings to 2D Molecular Images
Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.
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, …