We have illustrated the use of PythiaCHEM in two distinctive chemistry tasks, including the evaluation of chloride anion transport activity of synthetic anion transporters and selectivity prediction in organocatalysis, for which classification and regression models were Additionally, the incorporation of multi-objective prediction capabilities would enhance the versatility of PythiaCHEM in scenarios where multiple properties or targets need to be predicted simultaneously. Furthermore, integrating PythiaCHEM with external chemical databases would facilitate seamless data retrieval and integration into the modeling workflow.