Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate …

This repository contains the source code for “Thompson sampling efficient multiobjective optimization” (TSEMO).

PESTO: Parameter EStimation TOolbox, Bioinformatics, btx676, 2017.

This is the fully public version of QSP Toolbox. Please check the README file for the current version of MATLAB that is supported.

Basic integration for Slack notifications for Matlab.

My undergraduate final project - Modeling and control of a distillation column using neural networks and reinforcement learning.

Code for three papers on active search published at ICML2017, NeurIPS2018, NeurIPS2019

Bayesian inference for costly experiments, with multiple different settings (design variables) and few repetitions. With a focus on chemical engineering context / kinetic parameter estimation.

Linear Reinforcement Learning with Options (Source code for Ph.D. thesis).

HPLC method optimisation using machine learning

Class based wrapper for snobfit in MATLAB

Open Source QSP model describing SARS-CoV-2 virus and host cell life cycles, immune response and therapeutic treatments

Machine Learning based search for Optimal Crystallization Conditions