Nature

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

A simple input example is given below. Note however, that much more parameters can be used to control the FALCON OTF calculator and the ML model. The structures for the initial training of the ML ...
Nature

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

We present a robust protocol for affordable learning of electronic states to accelerate photophysical and photochemical molecular simulations. The protocol solves several issues precluding the ...
usace.army.mil

COMMODITIZING AI/ML MODELS

An approach through Agile development and model quality simulation. The concept-development and acquisition communities have long treated artificial intelligence and machine learning (AI/ML) as ...
Visual Studio Magazine

ML.NET 3.0 Boosts Deep Learning, Data Processing for .NET-Based AI Apps

Microsoft shipped ML.NET 3.0, enhancing deep learning and data processing scenarios in the company's machine language framework that lets devs create AI-infused apps completely within the .NET ...
Visual Studio Magazine

Machine Learning for .NET Developers Starts with ML.NET and AutoML

There's no more important topic than machine learning in the developer space right now as advanced AI constructs like ChatGPT and Microsoft's "Copilot" assistants are transforming the industry. With ...