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PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated
  Catalyst Design

PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design

22 November 2022
Alexandre Duval
Victor Schmidt
Santiago Miret
Yoshua Bengio
Alex Hernández-García
David Rolnick
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Papers citing "PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design"

5 / 5 papers shown
Title
On the importance of catalyst-adsorbate 3D interactions for relaxed
  energy predictions
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero
Alexandre Duval
Victor Schmidt
Santiago Miret
Alex Hernandez-Garcia
Yoshua Bengio
David Rolnick
25
0
0
10 Oct 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling
FAENet: Frame Averaging Equivariant GNN for Materials Modeling
Alexandre Duval
Victor Schmidt
A. Garcia
Santiago Miret
Fragkiskos D. Malliaros
Yoshua Bengio
David Rolnick
20
52
0
28 Apr 2023
Spherical Channels for Modeling Atomic Interactions
Spherical Channels for Modeling Atomic Interactions
C. L. Zitnick
Abhishek Das
Adeesh Kolluru
Janice Lan
Muhammed Shuaibi
Anuroop Sriram
Zachary W. Ulissi
Brandon M. Wood
79
57
0
29 Jun 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate
  Interatomic Potentials
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials
Simon L. Batzner
Albert Musaelian
Lixin Sun
Mario Geiger
J. Mailoa
M. Kornbluth
N. Molinari
Tess E. Smidt
Boris Kozinsky
190
1,229
0
08 Jan 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
L. Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
...
Brandon M. Wood
Junwoong Yoon
Devi Parikh
C. L. Zitnick
Zachary W. Ulissi
221
498
0
20 Oct 2020
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