The Open Molecules 2025 data set doesn’t just include more of these DFT calculations. The calculations themselves are also larger. Blau said that most DFT calculations map out interactions of around 20 to 30 atoms. But the ones in the new data set include systems of up to 350 atoms.More atoms means a more complete picture of what is actually happening in real-world atomic interactions, allowing an AI model to predict new, undiscovered interactions with more fidelity.By using that extremely large...