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Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau

Version 1 posted 26 December 2024

272

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Chemistry

Working Paper

Docking-informed machine learning for kinome wide affinity prediction

Jordy Schifferstein, Andrius Bernatavicius, Antonius P.A. Janssen

Version 1 posted 03 April 2024

584

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Chemistry

Working Paper

PAH101: A GW +BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Siyu Gao, Xingyu Liu, Yiqun Luo, Xiaopeng Wang, Kaiji Zhao, Vincent Chang, Bohdan Schatschneider, Noa Marom

Version 2 posted 11 December 2024

160

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Chemistry

Working Paper

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Sabyasachi Chakraborty, Eduardo Mayo Yanes, Renana Gershoni-Poranne

Version 1 posted 06 May 2024

305

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Chemistry

Working Paper

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,202

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1

Citations

Chemistry

Working Paper

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

David Balcells, Bastian Bjerkem Skjelstad

Version 1 posted 31 August 2020

684

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Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Version 1 posted 13 April 2022

283

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Chemistry

Working Paper

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier

Version 2 posted 18 May 2022

1,184

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1

Citations

Chemistry

Working Paper

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

778

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Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

575

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15 results in Dataset in Keywords: Dataset

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Docking-informed machine learning for kinome wide affinity prediction

PAH101: A GW +BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

DECIMER - Hand-drawn molecule images dataset

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

Ground truth explanation dataset for chemical property prediction on molecular graphs

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

15 results in Keywords: Dataset