In various embodiments, the systems and methods described herein relate to generative models. The generative models may be trained using machine learning approaches, with training sets comprising chemical compounds and biological or chemical information that relate to the chemical compounds. Deep learning architectures may be used. In various embodiments, the generative models are used to generate chemical compounds that have desired characteristics, e.g. activity against a selected target. The generative models may be used to generate chemical compounds that satisfy multiple requirements.