In fact, the application of AI, specifically artificial neural networks (ANN), in chemistry and drug design has a long history . Recent developments in AI methods have led to a resurgence and increased interest in this field. Sufficient knowledge and correct application (beyond the hype) are necessary, particularly for students, early career researchers, and investigators interacting with computational chemists or data scientists . It is clear that AI has applications in many areas of chemistry such as property prediction, reaction prediction, synthesis planning, structure elucidation, drug design, food chemistry, agrochemistry, risk assessment of chemicals, development of cosmetic products, material science, and process control . Because of the wide spectrum of applications of chemoinformatics and AI in chemistry, the colloquium was centered on three major areas: identifying and developing small molecules as drug candidates, peptides, and natural products . The following subsections summarize the challenges that were discussed during the meeting.