Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

Assistant Professor Aditya Lele uses multiscale computational modeling, machine learning and molecular-level simulations to solve complex engineering and scientific challenges. His research connects ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

In the same vein as weather forecast models that predict developing storms, researchers have now developed a method to predict the cell activity in tissues over time. The new software combines ...

The National Academies will convene a committee to organize a workshop on navigating the benefits and biosecurity risks of communicating studies involving the use of computational modeling and ...