MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials
Modeling

MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling

12 September 2023

Kin Long Kelvin Lee

Carmelo Gonzales

Matthew Spellings

Papers citing "MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling"

16 / 16 papers shown

Title
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 99 11 0 05 Feb 2025
Benchmarking large language models for materials synthesis: the case of atomic layer deposition A. Yanguas-Gil Matthew T. Dearing J. Elam Jessica C. Jones Sungjoon Kim Adnan Mohammad Chi Thang Nguyen Bratin Sengupta 69 1 0 13 Dec 2024
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning Ulrik Friis-Jensen Frederik L. Johansen A. Anker Erik B. Dam Kirsten M. Ø. Jensen Raghavendra Selvan AI4CE 19 3 0 20 Feb 2024
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks Haoyu Li Shichang Zhang Longwen Tang Mathieu Bauchy Yizhou Sun AI4CE 32 0 0 08 Dec 2023
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 22 0 0 10 Oct 2023
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Vaibhav Bihani Utkarsh Pratiush Sajid Mannan Tao Du Zhimin Chen Santiago Miret Matthieu Micoulaut M. Smedskjaer Sayan Ranu N. M. A. Krishnan 19 19 0 03 Oct 2023
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Janosh Riebesell Rhys E. A. Goodall Philipp Benner Chiang Yuan Bowen Deng A. Lee Anubhav Jain Kristin A. Persson OOD 19 33 0 28 Aug 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni de Fabritiis T. Markland 21 105 0 21 Sep 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 73 142 0 23 Jun 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 196 224 0 12 Oct 2021
Geometric Algebra Attention Networks for Small Point Clouds Matthew Spellings 3DPC 45 12 0 05 Oct 2021
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 188 1,218 0 08 Jan 2021
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 207 370 0 20 Oct 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
GLUE: A Multi-Task Benchmark and Analysis Platform for Natural Language Understanding Alex Jinpeng Wang Amanpreet Singh Julian Michael Felix Hill Omer Levy Samuel R. Bowman ELM 294 6,927 0 20 Apr 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 154 1,748 0 02 Mar 2017