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"

25 / 25 papers shown

Title
Quotient Complex Transformer (QCformer) for Perovskite Data Analysis Xinyu You Xiang Liu Chuan-Shen Hu Kelin Xia Tze Chien Sum 29 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 55 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 64 4 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 113 3 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 42 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 39 0 0 29 Sep 2024
Multitask methods for predicting molecular properties from heterogeneous data Katharine Fisher Michael Herbst Youssef Marzouk 26 6 0 31 Jan 2024
From structure mining to unsupervised exploration of atomic octahedral networks R. Xian Ryan J. Morelock I. Hadar C. Musgrave Christopher Sutton 13 0 0 21 Jun 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 34 5 0 08 Apr 2023
Machine learning for phase ordering dynamics of charge density waves Chen Cheng Sheng Zhang Gia-Wei Chern 14 10 0 06 Mar 2023
Capturing long-range interaction with reciprocal space neural network Hongyu Yu Liangliang Hong Shiyou Chen X. Gong Hongjun Xiang 34 11 0 30 Nov 2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction Zhonglin Cao Rishikesh Magar Yuyang Wang A. Farimani AI4CE 28 88 0 25 Oct 2022
Cluster-based multidimensional scaling embedding tool for data visualization Patricia Hernández-León M. A. Caro 52 6 0 14 Sep 2022
A smooth basis for atomistic machine learning Filippo Bigi Kevin K. Huguenin-Dumittan Michele Ceriotti D. Manolopoulos 35 6 0 05 Sep 2022
Lagrangian Density Space-Time Deep Neural Network Topology B. Bishnoi PINN 25 1 0 30 Jun 2022
Machine Learning Diffusion Monte Carlo Energies Kevin Ryczko J. Krogel Isaac Tamblyn DiffM 16 14 0 09 May 2022
Complex Spin Hamiltonian Represented by Artificial Neural Network Hongyu Yu Changsong Xu Feng Lou L. Bellaiche Zhenpeng Hu X. Gong H. Xiang 39 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 19 0 0 01 Oct 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 172 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 31 60 0 27 Jan 2021
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 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 41 891 0 14 Oct 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 37 13 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 30 92 0 26 Mar 2020
ML4Chem: A Machine Learning Package for Chemistry and Materials Science Muammar El Khatib W. A. Jong VLM 23 6 0 02 Mar 2020