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By-passing the Kohn-Sham equations with machine learning

9 September 2016

Papers citing "By-passing the Kohn-Sham equations with machine learning"

38 / 88 papers shown

Title
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage C. L. Zitnick L. Chanussot Abhishek Das Siddharth Goyal Javier Heras-Domingo ... Kevin Tran Brandon M. Wood Junwoong Yoon Devi Parikh Zachary W. Ulissi 73 75 0 14 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 141 940 0 14 Oct 2020
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks J. Ellis Lenz Fiedler G. Popoola N. Modine J. A. Stephens A. Thompson A. Cangi S. Rajamanickam AI4CE 58 40 0 10 Oct 2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics Li Li Stephan Hoyer Ryan Pederson Ruoxi Sun E. D. Cubuk Patrick F. Riley K. Burke AI4CE 94 125 0 17 Sep 2020
Multi-scale approach for the prediction of atomic scale properties Andrea Grisafi Jigyasa Nigam Michele Ceriotti 31 31 0 27 Aug 2020
Machine Learning in Nano-Scale Biomedical Engineering Alexandros-Apostolos A. Boulogeorgos Stylianos E. Trevlakis Sotiris A. Tegos V. Papanikolaou G. Karagiannidis AI4CE 41 30 0 05 Aug 2020
DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory Yixiao Chen Linfeng Zhang Han Wang E. Weinan 76 73 0 01 Aug 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 91 218 0 15 Jul 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 71 266 0 10 Jul 2020
Learning the electronic density of states in condensed matter Chiheb Ben Mahmoud A. Anelli Gábor Csányi Michele Ceriotti 32 55 0 21 Jun 2020
Wavelet Scattering Networks for Atomistic Systems with Extrapolation of Material Properties Paul Sinz M. Swift Xavier Brumwell Jialin Liu K. Kim Y. Qi M. Hirn 45 12 0 01 Jun 2020
Machine learning and excited-state molecular dynamics Julia Westermayr P. Marquetand AI4CE 53 56 0 28 May 2020
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation M. Gastegger A. McSloy M. Luya Kristof T. Schütt R. Maurer 73 46 0 11 May 2020
Using Machine Learning for Model Physics: an Overview V. Krasnopolsky Aleksei A. Belochitski PINN AI4CE 20 9 0 02 Feb 2020
Building high accuracy emulators for scientific simulations with deep neural architecture search M. F. Kasim D. Watson‐Parris L. Deaconu Sophy Oliver P. Hatfield ... S. Khatiwala J. Korenaga J. Topp-Mugglestone E. Viezzer S. Vinko AI4CE 44 95 0 17 Jan 2020
Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks Leonardo Zepeda-Núnez Yixiao Chen Jiefu Zhang Weile Jia Linfeng Zhang Lin Lin 70 33 0 27 Nov 2019
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 90 668 0 07 Nov 2019
Analytical classical density functionals from an equation learning network Shang-Chun Lin Georg Martius M. Oettel 54 36 0 28 Oct 2019
Recurrent Neural Network-based Model for Accelerated Trajectory Analysis in AIMD Simulations M. Eslamibidgoli Mehrdad Mokhtari M. Eikerling 61 13 0 23 Sep 2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 82 45 0 04 Sep 2019
A machine learning framework for computationally expensive transient models Prashant Kumar Kushal Sinha N. Nere Y. Shin Raimundo Ho Ahmad Y. Sheikh Laurie B. Mlinar 13 20 0 12 Jul 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 98 390 0 24 Jun 2019
Unmasking Clever Hans Predictors and Assessing What Machines Really Learn Sebastian Lapuschkin S. Wäldchen Alexander Binder G. Montavon Wojciech Samek K. Müller 106 1,023 0 26 Feb 2019
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules Lixue Cheng Matthew Welborn Anders S. Christensen Thomas F. Miller 82 95 0 10 Jan 2019
Learning representations of molecules and materials with atomistic neural networks Kristof T. Schütt A. Tkatchenko K. Müller NAI 45 13 0 11 Dec 2018
Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction Xavier Brumwell Paul Sinz K. Kim Y. Qi M. Hirn 46 8 0 21 Nov 2018
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 55 20 0 31 Oct 2018
Band gap prediction for large organic crystal structures with machine learning B. Olsthoorn R. Geilhufe S. Borysov A. Balatsky AI4CE 52 75 0 30 Oct 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 81 38 0 26 Oct 2018
Machine learning electron correlation in a disordered medium Jianhua Ma Puhan Zhang Yaohua Tan Avik W. Ghosh Gia-Wei Chern AI4CE 23 15 0 04 Oct 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 86 32 0 27 Jun 2018
Image-based deep learning for classification of noise transients in gravitational wave detectors M. Razzano E. Cuoco 53 84 0 27 Mar 2018
Learning from Pseudo-Randomness With an Artificial Neural Network - Does God Play Pseudo-Dice? Fenglei Fan Ge Wang 33 26 0 05 Jan 2018
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment John E. Herr Kun Yao R. McIntyre David W Toth John A. Parkhill 61 63 0 19 Dec 2017
WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials M. Gastegger Ludwig Schwiedrzik Marius Bittermann Florian Berzsenyi P. Marquetand 49 242 0 15 Dec 2017
Improving Malware Detection Accuracy by Extracting Icon Information Pedro Silva Sepehr Akhavan Masouleh Li Li 48 4 0 10 Dec 2017
A trans-disciplinary review of deep learning research for water resources scientists Chaopeng Shen AI4CE 228 702 0 06 Dec 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 170 1,088 0 26 Jun 2017