AI for Chemistry - Institute for Logic and Data Science

November 2023 – April 2025

Research Partners:

Research Team:

ILDS Management Team:

Description:

The project “AI for Chemistry” is focused on the methanol production from the hydrogenation of CO₂ which is of major importance because it could mitigate the pressure on climate warming and depletion of fossil fuels:

This process has a high degree of difficulty due to several constraints (i.e. temperature, pressure, catalyst), but with a huge impact on the environment, economy, and society. The major identified issues of the literature survey are: i) low conversion values, ii) the occurrence of side reactions, and iii) the sintering of the active phase. Therefore, there is an urgent need to find optimal conditions to enhance the methanol formation from CO₂ hydrogenation.

One solution is to use machine learning (ML) as an important tool that can drive scientific achievements and this represents the main goal of this project. The outputs of this project will help scientists to make predictions regarding the critical factors which limit the production of methanol from the hydrogenation of CO₂.

The specific objectives of this project are:
O1) to collect experimental data for the catalytic hydrogenation of CO₂ to methanol;
O2) to make predictions regarding the critical factors which limit the production of methanol from the hydrogenation of CO₂ by using machine learning.