Optimising biological activity and ADME properties, while minimising  toxicity, are objectives when developing new compounds. Advanced machine learning methods are indispensable to this process. The project will develop and benchmark representation learning approaches, addressing their accuracy and explainability, using public and in-house data for endpoints ranging from chemical reactions to toxicity. The program will be developed together with the target users: large companies, regulatory agencies and SMEs, with their needs in mind..