332 citations · 2.8k across the 55 of their papers we have counts for
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Beyond MD17: the reactive xxMD dataset
Zihan Pengmei, Junyu Liu, Yinan Shu
System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFFs models is the MD17 dat…
Catapult Dynamics and Phase Transitions in Quadratic Nets
David Meltzer, Min Chen, Junyu Liu
Neural networks trained with gradient descent can undergo non-trivial phase transitions as a function of the learning rate. In \cite{lewkowycz2020large} it was discovered that wide…
Unifying O(3) Equivariant Neural Networks Design with Tensor-Network Formalism
Zimu Li, Zihan Pengmei, Han Zheng +3
Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general…
Laziness, Barren Plateau, and Noise in Machine Learning
Junyu Liu, Zexi Lin, Liang Jiang
We define \emph{laziness} to describe a large suppression of variational parameter updates for neural networks, classical or quantum. In the quantum case, the suppression is expone…