Skip 熱讀 and continue reading熱讀
a big goal of our paper was to really highlight how useful these operators really are. making it fast was more of a side-goal, so there would be less to complain about, as there was already a lot of disbelief, and we got comments such as it being a “theoretical curiosity”. i spent over a year experimenting with different approaches (there’s an initial draft on arXiv from 2023 where lookarounds had much worse complexity), but finally we found a combination that works extremely well in practice, and it helped me find a deeper intuition for what works both in theory and in the real world.
，这一点在爱思助手中也有详细论述
RDKit (Python), MACE-torch, ASE
18:02, 3 марта 2026Наука и техника