Our efficient method could accelerate research into molecular systems for critical applications like hydrogen storage and direct air capture—enabling scientists to explore far more scenarios than traditional simulations allow. 🌎

Want to learn more? Read the full paper here: doi.org/10.1103/Phys...

This approach lets us skip time-intensive simulations of complex systems, which could become prohibitively expensive for larger, real-world applications.

The key insight: our model learns by observing molecular interactions in simple uniform bulk systems. Once it grasps these patterns, it can predict behavior in complex environments like pores—despite never encountering non-uniform conditions during training.

We developed a novel ML approach that rapidly predicts molecular behavior—without running lengthy simulations. 🏎️

Scientists traditionally rely on computer simulations to understand molecular-level behavior of liquids and gases. However, these simulations can be incredibly time-consuming. ⏳

Our efficient method could accelerate research into molecular systems for critical applications like hydrogen storage and direct air capture—enabling scientists to explore far more scenarios than traditional simulations allow. 🌎

Want to learn more? Read the full paper here: doi.org/10.1103/Phys...

This approach lets us skip time-intensive simulations of complex systems, which could become prohibitively expensive for larger, real-world applications.

The key insight: our model learns by observing molecular interactions in simple uniform bulk systems. Once it grasps these patterns, it can predict behavior in complex environments like pores—despite never encountering non-uniform conditions during training.

We developed a novel ML approach that rapidly predicts molecular behavior—without running lengthy simulations. 🏎️

Scientists traditionally rely on computer simulations to understand molecular-level behavior of liquids and gases. However, these simulations can be incredibly time-consuming. ⏳

🙋‍♂️