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mol_ga
Simple, lightweight package for genetic algorithms on moleculesnn-quine
Implementation of neural network quine (https://arxiv.org/abs/1803.05859)ai4sci-2021-denovo-benchmarks
Code for workshop paper "A Fresh Look at De Novo Molecular Design Benchmarks" at the NeurIPS AI for Science NeurIPS 2021 Workshopbasic-mol-bo-workshop2024
Proof of concept molecule BOguacamol-molecules
Lists of molecules for the GuacaMol objectives.seed-mobo-for-molecules
Seed repository for multi-objective BO over molecule spacesparse-matrices-tips
Tips and tricks for sparse matrices in pythonretro-fallback-iclr24
Official code to accompany the ICLR 2024 paper "Retro-fallback: retrosynthetic planning in an uncertain world"book-summaries
Summaries of books I have readkernel-only-GP
Tiny package for GPs using the kernel matrix as inputsrough-tanimoto-jax
Trial implementation of Tanimoto Kernels + Random features in Jaxmonte_carlo_calculate_pi
Simple Monte Carlo Program to estimate the value of pi. Puts random points in a grid and counts how many lie within the unit circle.tanimoto-random-features-neurips23
Official code to accompany the NeurIPS 2023 paper "Tanimoto Random Features for Scalable Molecular Machine Learning"Love Open Source and this site? Check out how you can help us