37 citations · 112 across the 12 of their papers we have counts for
5 papers · 1 filter
Genetic algorithms are strong baselines for molecule generation
Austin Tripp, José Miguel Hernández-Lobato
Generating molecules, both in a directed and undirected fashion, is a huge part of the drug discovery pipeline. Genetic algorithms (GAs) generate molecules by randomly modifying kn…
Stochastic Gradient Descent for Gaussian Processes Done Right
Jihao Andreas Lin, Shreyas Padhy, Javier Antorán +5
As is well known, both sampling from the posterior and computing the mean of the posterior in Gaussian process regression reduces to solving a large linear system of equations. We…
Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp, Krzysztof Maziarz, Sarah Lewis +2
Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to…
Tanimoto Random Features for Scalable Molecular Machine Learning
Austin Tripp, Sergio Bacallado, Sukriti Singh +1
The Tanimoto coefficient is commonly used to measure the similarity between molecules represented as discrete fingerprints, either as a distance metric or a positive definite kerne…
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie +7
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design…