Uncertainty that follows the atomic environment
A calibration method makes force-error estimates more responsive to local structure.
Chemistry is changing.
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A weekly exploration of artificial intelligence in chemistry — the research, the methods, and the limits.
The latest research
Explore the archive →Six ions move together in a lithium-fluoride simulation
A predicted transport mechanism offers a question for battery-interface experiments.
From a literature procedure to a robotic test
A chemputation workflow tests the journey from extraction to physical execution.
A force field needs the right exam
Three materials studies ask whether a convincing simulation answers the physical question that matters.
Generating a molecule is the beginning
SmileyLlama makes molecular generation steerable in words. The next question is how a proposed structure earns experimental trust.
What makes a chemistry lab self-driving?
A new optimizer sharpens experimental choices. Two robot studies show why choices are only part of autonomy.
Learning an equation for copper
Symbolic regression makes the form of an interatomic model part of the search.