allowing scientists to predict the force on each atom and the energy of the system, which in turn dictate the molecular motion and chemical reactions that determine larger-scale properties ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

Classical AI is not a competitor to quantum; it’s a critical enabling technology for realizing quantum’s potential.

When a molecule absorbs light, it undergoes a whirlwind of quantum-mechanical transformations. Electrons jump between energy levels, atoms vibrate, a ...

Brookhaven National Laboratory and Stony Brook University (SBU) used artificial intelligence (AI) to help them understand how ...

In a new paper published in The Journal of Chemical Theory and Computation, researchers from IBM Quantum and Lockheed Martin ...

If you plan to use machine learning for research, consider ChatGPT’s shortcomings and inquire about AI tools’ training data and benchmarking performance ...

A quantum computer has used a single atom to model the complex dynamics of organic molecules interacting with light ...