High levels of attrition characterize undergraduate science courses in the USA. Predictive analytics research seeks to build models that identify at-risk students and suggest interventions that enhance student success. This study examines whether incorporating a novel assessment type (concept inventories [CI]) and using machine learning (ML) methods (1) improves prediction quality, (2) reduces the time point of successful prediction, and (3) suggests more actionable course-level interventions. A corpus of university and course-level assessment and non-assessment variables (53 variables in total) from 3225 students (over six semesters) was gathered. Five ML methods were employed (two individuals, three ensembles) at three time points (pre-course, week 3, week 6) to quantify predictive efficacy. Inclusion of course-specific CI data along with university-specific corpora significantly improved prediction performance. Ensemble ML methods, in particular the generalized linear model with elastic net (GLMNET), yielded significantly higher area under the curve (AUC) values compared with non-ensemble techniques. Logistic regression achieved the poorest prediction performance and consistently underperformed. Surprisingly, increasing corpus size (i.e., amount of historical data) did not meaningfully impact prediction success. We discuss the roles that novel assessment types and ML techniques may play in advancing predictive learning analytics and addressing attrition in undergraduate science education.