ryan-rhys Goto Github PK

ac-bo-hackathon.github.io

ax

Adaptive Experimentation Platform

botorch

Bayesian optimization in PyTorch

constrained-bayesian-optimisation-for-automatic-chemical-design

Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml/2019/sc/c9sc04026a

cyg_x1

Gaussian process modelling of lightcurves from Cyg-X1

flowmo

Library for training Gaussian Processes on Molecules

genedisco-starter

The starter repository for submissions to the GeneDisco challenge for optimized experimental design in genetic perturbation experiments.

gprotorch

hebo

Bayesian optimisation library developped by Huawei Noah's Ark Library

heteroscedastic-bayesopt

Heteroscedastic Bayesian Optimisation in BoTorch

heteroscedastic-bo

Heteroscedastic Bayesian Optimisation in Numpy

low_rank_bope

mrk_335

Modelling the Multiwavelength Variability of Mrk-335 using Gaussian processes

nanoparticle-systems

nanoparticle-systems-interaction-potential-computation

A collection of Python scripts for computing the interaction potential energy profiles in nanoparticle systems including, but not limited to, nanoparticle-electrode ensembles. The two principle forces accounted for in the computations are the Coulombic interactions between dissociated charge-bearing ligands functionalising the surface of the nanoparticles in addition to intrinsic van der Waals forces between the metal cores of the nanoparticles.

noah-research

Noah Research

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

pilco

An Implementation of PILCO: Probabilistic Inference for Learning Control

the-photoswitch-dataset

Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/sc/d2sc04306h