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Beyond MD17: the reactive xxMD dataset
v1v2v3 (latest)

Beyond MD17: the reactive xxMD dataset

Scientific Data (Sci Data), 2023
22 August 2023
Zihan Pengmei
Sergii Strelchuk
Yinan Shu
ArXiv (abs)PDFHTML

Papers citing "Beyond MD17: the reactive xxMD dataset"

3 / 3 papers shown
Pushing the Limits of All-Atom Geometric Graph Neural Networks:
  Pre-Training, Scaling and Zero-Shot Transfer
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot TransferInternational Conference on Learning Representations (ICLR), 2024
Zihan Pengmei
Zhengyuan Shen
Zichen Wang
Marcus Collins
Huzefa Rangwala
AI4CE
189
5
0
29 Oct 2024
Neural Polarization: Toward Electron Density for Molecules by Extending
  Equivariant Networks
Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks
Bumju Kwak
Jeonghee Jo
244
0
0
01 Jun 2024
Higher-Order Equivariant Neural Networks for Charge Density Prediction
  in Materials
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materialsnpj Computational Materials (npj Comput Mater), 2023
Teddy Koker
Keegan Quigley
Eric Taw
Kevin Tibbetts
Lin Li
263
30
0
08 Dec 2023
1