We are in the midst of incredible and exponential growth of applications of artificial intelligence and machine learning across all branches of science and engineering. The wonderful world of chemistry offers several intriguing examples where applications of modern methods can bring key new insights. We walk step-by-step through a few use cases, illustrating good analysis principles along the way. The XGBoost, Torch Deep Learning, and JMP Assistant add-ins provide easy and powerful access, covering a broad range of predictive modeling problems for image, unstructured text, and tabular data. A primary goal is to provide you with increased know-how and confidence in applying modern AI/ML models with best practices.
