Search for: All records

Undergraduates enrolled in large, active learning courses must self-regulate their learning (self-regulated learning [SRL]) by appraising tasks, making plans, setting goals, and enacting and monitoring strategies. SRL researchers have relied on self-report and learner-mediated methods during academic tasks studied in laboratories and now collect digital event data when learners engage with technology-based tools in classrooms. Inferring SRL processes from digital events and testing their validity is challenging. We aligned digital and verbal SRL event data to validate digital events as traces of SRL and used them to predict achievement in lab and course settings. In Study 1, we sampled a learning task from a biology course into a laboratory setting. Enrolled students (N = 48) completed the lesson using digital resources (e.g., online textbook, course site) while thinking aloud weeks before it was taught in class. Analyses confirmed that 10 digital events reliably co-occurred ≥70% of the time with verbalized task definition and strategy use macroprocesses. Some digital events co-occurred with multiple verbalized SRL macroprocesses. Variance in occurrence of validated digital events was limited in lab sessions, and they explained statistically nonsignificant variance in learners’ performance on lesson quizzes. In Study 2, lesson-specific digital event data from learners (N = 307) enrolled in the course (but not in Study 1) predicted performance on lesson-specific exam items, final exams, and course grades. Validated digital events also predicted final exam and course grades in the next semester (N = 432). Digital events can be validated to reflect SRL processes and scaled to explain achievement in naturalistic undergraduate education settings. Educational Impact and Implications Statement Instructors often have difficulty identifying and helping struggling students in courses with hundreds of students. Digital trace data can be used to efficiently and effectively identify struggling students in these large courses, but such data are often difficult to interpret with confidence. In our study, we found that using verbal trace data to augment and validate our inferences about the meaning of digital trace data resulted in a powerful set of predictors of students’ achievement. These validated digital trace data can be used to not only identify students in need of support in large classes, but also to understand how to target interventions to the aspects of learning that are causing students the most difficulty. 

The D³TaLES database and data infrastructure aim to offer readily accessible and uniform data of varying types for redox-active organic molecules targeting non-aqueous redox flow batteries. 

As buzzwords like “big data,” “machine learning,” and “high-throughput” expand through chemistry, chemists need to consider more than ever their data storage, data management, and data accessibility, whether in their own laboratories or with the broader community. While it is commonplace for chemists to use spreadsheets for data storage and analysis, a move towards database architectures ensures that the data can be more readily findable, accessible, interoperable, and reusable (FAIR). However, making this move has several challenges for those with limited-to-no knowledge of computer programming and databases. This Perspective presents basics of data management using databases with a focus on chemical data. We overview database fundamentals by exploring benefits of database use, introducing terminology, and establishing database design principles. We then detail the extract, transform, and load process for database construction, which includes an overview of data parsing and database architectures, spanning Standard Query Language (SQL) and No-SQL structures. We close by cataloging overarching challenges in database design. This Perspective is accompanied by an interactive demonstration available at https://github.com/D3TaLES/databases_demo. We do all of this within the context of chemical data with the aim of equipping chemists with the knowledge and skills to store, manage, and share their data while abiding by FAIR principles. 

Accelerating the development of π-conjugated molecules for applications such as energy generation and storage, catalysis, sensing, pharmaceuticals, and (semi)conducting technologies requires rapid and accurate evaluation of the electronic, redox, or optical properties. While high-throughput computational screening has proven to be a tremendous aid in this regard, machine learning (ML) and other data-driven methods can further enable orders of magnitude reduction in time while at the same time providing dramatic increases in the chemical space that is explored. However, the lack of benchmark datasets containing the electronic, redox, and optical properties that characterize the diverse, known chemical space of organic π-conjugated molecules limits ML model development. Here, we present a curated dataset containing 25k molecules with density functional theory (DFT) and time-dependent DFT (TDDFT) evaluated properties that include frontier molecular orbitals, ionization energies, relaxation energies, and low-lying optical excitation energies. Using the dataset, we train a hierarchy of ML models, ranging from classical models such as ridge regression to sophisticated graph neural networks, with molecular SMILES representation as input. We observe that graph neural networks augmented with contextual information allow for significantly better predictions across a wide array of properties. Our best-performing models also provide an uncertainty quantification for the predictions. To democratize access to the data and trained models, an interactive web platform has been developed and deployed.