DScribe: Library of Descriptors for Machine Learning in Materials Science

18 April 2019

Papers citing "DScribe: Library of Descriptors for Machine Learning in Materials Science"

32 / 32 papers shown

Title
Quotient Complex Transformer (QCformer) for Perovskite Data Analysis Xinyu You Xiang Liu Chuan-Shen Hu Kelin Xia Tze Chien Sum 70 0 0 14 May 2025
Transition States Energies from Machine Learning: An Application to Reverse Water-Gas Shift on Single-Atom Alloys Raffaele Cheula Mie Andersen 126 0 0 01 May 2025
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 113 9 0 12 Mar 2025
MatterChat: A Multi-Modal LLM for Material Science Yingheng Tang Wenbin Xu Jie Cao Jianzhu Ma Weilu Gao Steve Farrell Benjamin Erichson Michael W. Mahoney Andy Nonaka 199 8 0 18 Feb 2025
Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials Matthias Holzenkamp Dongyu Lyu Ulrich Kleinekathöfer Peter Zaspel 95 0 0 10 Jan 2025
OmniXAS: A Universal Deep-Learning Framework for Materials X-ray Absorption Spectra Shubha R. Kharel Fanchen Meng Xiaohui Qu Matthew R. Carbone Deyu Lu 98 0 0 29 Sep 2024
Less can be more for predicting properties with large language models Nawaf Alampara Santiago Miret Kevin Maik Jablonka 98 10 0 25 Jun 2024
From structure mining to unsupervised exploration of atomic octahedral networks R. Xian Ryan J. Morelock I. Hadar C. Musgrave Christopher Sutton 43 0 0 21 Jun 2023
Fast evaluation of spherical harmonics with sphericart Filippo Bigi Guillaume Fraux N. Browning Michele Ceriotti 68 8 0 16 Feb 2023
GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang T. Truong ... A. Lee Bingqing Cheng Alán Aspuru-Guzik P. Schwaller Jian Tang GP 89 44 0 06 Dec 2022
Capturing long-range interaction with reciprocal space neural network Hongyu Yu Liangliang Hong Shiyou Chen X. Gong Hongjun Xiang 55 12 0 30 Nov 2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction Zhonglin Cao Rishikesh Magar Yuyang Wang A. Farimani AI4CE 104 101 0 25 Oct 2022
Machine learning frontier orbital energies of nanodiamonds Thorren Kirschbaum B. V. Seggern J. Dzubiella A. Bande Frank Noé AI4CE 84 3 0 30 Sep 2022
Cluster-based multidimensional scaling embedding tool for data visualization Patricia Hernández-León M. A. Caro 91 6 0 14 Sep 2022
A smooth basis for atomistic machine learning Filippo Bigi Kevin K. Huguenin-Dumittan Michele Ceriotti D. Manolopoulos 61 6 0 05 Sep 2022
Lagrangian Density Space-Time Deep Neural Network Topology B. Bishnoi PINN 75 1 0 30 Jun 2022
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials Ilyes Batatia Simon L. Batzner D. P. Kovács Albert Musaelian G. Simm R. Drautz Christoph Ortner Boris Kozinsky Gábor Csányi 102 158 0 13 May 2022
Machine Learning Diffusion Monte Carlo Energies Kevin Ryczko J. Krogel Isaac Tamblyn DiffM 38 14 0 09 May 2022
Machine learning predictions for local electronic properties of disordered correlated electron systems Yi-Hsuan Liu Sheng Zhang Puhan Zhang Ting-Kuo Lee Gia-Wei Chern 41 8 0 12 Apr 2022
Descriptors for Machine Learning Model of Generalized Force Field in Condensed Matter Systems Puhan Zhang Sheng Zhang Gia-Wei Chern AI4CE 39 11 0 03 Jan 2022
Complex Spin Hamiltonian Represented by Artificial Neural Network Hongyu Yu Changsong Xu Feng Lou L. Bellaiche Zhenpeng Hu X. Gong H. Xiang 73 15 0 02 Oct 2021
Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties J. Leguy Thomas Cauchy B. Duval Benoit Da Mota AI4CE 36 0 0 01 Oct 2021
Optimal radial basis for density-based atomic representations Alexander Goscinski Félix Musil Sergey Pozdnyakov Michele Ceriotti 64 18 0 18 May 2021
Deep Learning for Bayesian Optimization of Scientific Problems with High-Dimensional Structure Samuel Kim Peter Y. Lu Charlotte Loh Jamie Smith Jasper Snoek M. Soljavcić BDL AI4CE 395 17 0 23 Apr 2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 98 63 0 27 Jan 2021
Particle Swarm Based Hyper-Parameter Optimization for Machine Learned Interatomic Potentials S. Natarajan M. A. Caro 29 7 0 31 Dec 2020
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 45 3 0 24 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 145 940 0 14 Oct 2020
Orbital Graph Convolutional Neural Network for Material Property Prediction M. Karamad Rishikesh Magar Yuting Shi Samira Siahrostami I. Gates A. Farimani 77 85 0 14 Aug 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 100 14 0 28 Jun 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 73 99 0 26 Mar 2020
ML4Chem: A Machine Learning Package for Chemistry and Materials Science Muammar El Khatib W. A. Jong VLM 35 6 0 02 Mar 2020