Papers By Citrine

A central challenge in high-throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and postprocessing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and the […]

Accurate uncertainty estimates can significantly improve the performance of iterative design of experiments, as in sequential and reinforcement learning. For many such problems in engineering and the physical sciences, the design task depends on multiple correlated model outputs as objectives and/or constraints. To better solve these problems, we propose a recalibrated bootstrap method to generate […]

The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination (r2) between ML-predicted materials property values and their known values. A tempting assumption is that models with low error should be effective at guiding materials discovery, […]

Autonomous experimental systems offer a compelling glimpse into a future where closed-loop, iterative cycles—performed by machines and guided by artificial intelligence (AI) and machine learning (ML)—play a foundational role in materials research and development. This perspective draws attention to the roles of networks and interfaces—of and between humans and machines—for the purpose of generating knowledge […]

A grand challenge of materials science is predicting synthesis pathways for novel compounds. Data-driven approaches have made significant progress in predicting a compound’s synthesizability; however, some recent attempts ignore phase stability information. Here, we combine thermodynamic stability calculated using density functional theory with composition-based features to train a machine learning model that predicts a material’s […]

Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity κL through large compositional disorder. However, here it is shown that for a given mechanism, such as mass contrast phonon scattering, κL will be minimized along the binary alloy with highest mass contrast, such that adding an intermediate mass atom to increase […]

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, mesoscale, and continuum […]

Catalysts are the backbone of industrial chemistry. They speed up reactions and make possible what was once impossible. Molecular recycling, room temperature electrochemical reactions to make ammonia, carbon capture – all key to our future and all dependent on catalysts. Unfortunately, catalysis is hard! Reactions have many moving parts all happening at once. There is […]

Corrosion is an electrochemical phenomenon. It can occur via different modes of attack, each having its own mechanisms, and therefore there are multiple metrics for evaluating corrosion resistance. In corrosion resistant alloys (CRAs), the rate of localized corrosion can exceed that of uniform corrosion by orders of magnitude. Therefore, instead of uniform corrosion rate, more […]

The development of transformative technologies for mitigating our global environmental and technological challenges will require significant innovation in the design, development, and manufacturing of advanced materials and chemicals. To achieve this innovation faster than what is possible by traditional human intuition-guided scientific methods, we must transition to a materials informatics-centered paradigm, in which synergies between […]