[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and MOSES-style metrics.
A simple self-hostable service, kinda like imgur
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
Turn your daily selfies into a timelapse video
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
A python utility for rendering 2D molecular graph images given a string representation (SMILES, SELFIES)
😍 😮 💚 A social network where expressions speak and things talk
The RSpec Selfie Formatter: A Formatter that takes photos of you while your tests run and uses them to track progress and format the results.
Code for "Reward Transport: Property Control in Flow Matching via Noise-Space Alignment" — property-aligned OT coupling for zero-cost, gradient-free molecular property control.
⬢⬢⬢ Organizing and processing tables of chemical structures.
CPU lead-analog designer: SELFIES + GRPO → hits.sdf
MicroPython powered selfie booth
mirror of IARC-SMILES, lists converted to SELFIES
Jaz And Kaylah Photography Website
A Rust port of Self-Referencing Embedded Strings (SELFIES), for learning purposes.
A Generative AI framework for molecular property optimization and automated drug discovery.
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