AustinT/ai4sci-2021-denovo-benchmarks

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AustinT/ai4sci-2021-denovo-benchmarks

AustinT

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Code for workshop paper "A Fresh Look at De Novo Molecular Design Benchmarks" at the NeurIPS AI for Science NeurIPS 2021 Workshop

mol_ga

Simple, lightweight package for genetic algorithms on molecules

nn-quine

Implementation of neural network quine (https://arxiv.org/abs/1803.05859)

basic-mol-bo-workshop2024

Proof of concept molecule BO

guacamol-molecules

Lists of molecules for the GuacaMol objectives.

seed-mobo-for-molecules

Seed repository for multi-objective BO over molecule space

Jupyter Notebook

sparse-matrices-tips

Tips and tricks for sparse matrices in python

Jupyter Notebook

retro-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 read

risk-of-speeding

Brief Jupyter Notebook investigation into the expected value of speeding (in Ontario)

Jupyter Notebook

kernel-only-GP

Tiny package for GPs using the kernel matrix as inputs

rough-tanimoto-jax

Trial implementation of Tanimoto Kernels + Random features in Jax

monte_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"