Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

12 September 2011

Papers citing "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning"

50 / 268 papers shown

Title
Using Clinical Drug Representations for Improving Mortality and Length of Stay Predictions Batuhan Bardak Mehmet Tan 34 2 0 17 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
Scalable deeper graph neural networks for high-performance materials property prediction Sadman Sadeed Omee Steph-Yves M. Louis Nihang Fu Lai Wei Sourin Dey Rongzhi Dong Qinyang Li Jianjun Hu 132 77 0 25 Sep 2021
Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments Viktor Zaverkin David Holzmüller Ingo Steinwart Johannes Kastner 72 21 0 20 Sep 2021
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials Viktor Zaverkin Johannes Kastner 80 69 0 15 Sep 2021
Physics-based machine learning for modeling stochastic IP3-dependent calcium dynamics Oliver K. Ernst T. Bartol T. Sejnowski E. Mjolsness 23 0 0 10 Sep 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 259 180 0 10 Sep 2021
MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Art Jianjun Hu Stanislav Stefanov Yuqi Song Sadman Sadeed Omee Steph-Yves M. Louis Edirisuriya M Dilanga Siriwardane Yong Zhao 90 34 0 09 Sep 2021
Functional Nanomaterials Design in the Workflow of Building Machine-Learning Models Zhexu Xi AI4CE 28 0 0 16 Aug 2021
Distributed Representations of Atoms and Materials for Machine Learning Luis M. Antunes R. Grau‐Crespo K. Butler AI4CE 32 27 0 30 Jul 2021
Deciphering Cryptic Behavior in Bimetallic Transition Metal Complexes with Machine Learning Michael G. Taylor Aditya Nandy Connie C. Lu Heather J. Kulik 35 8 0 29 Jul 2021
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning Bumju Kwak J. Park Taewon Kang Jeonghee Jo Byunghan Lee Sungroh Yoon AI4CE 81 6 0 29 Jun 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 99 47 0 29 Jun 2021
Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery Daniel R Harper Aditya Nandy N. Arunachalam Chenru Duan J. Janet Heather J. Kulik 23 8 0 20 Jun 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 91 304 0 17 Jun 2021
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation Jeonghee Jo Bumju Kwak Byunghan Lee Sungroh Yoon 69 2 0 14 Jun 2021
BIGDML: Towards Exact Machine Learning Force Fields for Materials H. E. Sauceda Luis E Gálvez-González Stefan Chmiela L. O. Paz-Borbón K. Müller A. Tkatchenko AI4CE 69 48 0 08 Jun 2021
VolterraNet: A higher order convolutional network with group equivariance for homogeneous manifolds Monami Banerjee Rudrasis Chakraborty Jose J. Bouza B. Vemuri 52 11 0 05 Jun 2021
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 94 94 0 04 Jun 2021
Optimal radial basis for density-based atomic representations Alexander Goscinski Félix Musil Sergey Pozdnyakov Michele Ceriotti 64 18 0 18 May 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 234 255 0 01 May 2021
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions Ramin Ansari Amirata Ghorbani 48 1 0 15 Apr 2021
PDO-eS2CNNs: Partial Differential Operator Based Equivariant Spherical CNNs Zhengyang Shen Tiancheng Shen Zhouchen Lin Jinwen Ma 51 21 0 08 Apr 2021
Assessment of machine learning methods for state-to-state approaches L. Campoli E. Kustova Polina Maltseva AI4CE 20 2 0 02 Apr 2021
Detecting Label Noise via Leave-One-Out Cross-Validation Yu-Hang Tang Yuanran Zhu W. A. Jong 64 3 0 21 Mar 2021
Recognizing Predictive Substructures with Subgraph Information Bottleneck Junchi Yu Tingyang Xu Yu Rong Yatao Bian Junzhou Huang Ran He 73 47 0 20 Mar 2021
Calibrated simplex-mapping classification R. Heese J. Schmid Michal Walczak Michael Bortz 71 3 0 04 Mar 2021
Accelerated Simulations of Molecular Systems through Learning of their Effective Dynamics Pantelis R. Vlachas Julija Zavadlav M. Praprotnik Petros Koumoutsakos AI4CE 56 3 0 17 Feb 2021
How Framelets Enhance Graph Neural Networks Xuebin Zheng Bingxin Zhou Junbin Gao Yu Guang Wang Pietro Lio Ming Li Guido Montúfar 118 69 0 13 Feb 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 63 2 0 10 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 118 545 0 05 Feb 2021
A Universal Framework for Featurization of Atomistic Systems Xiangyun Lei A. Medford AI4CE 89 19 0 04 Feb 2021
Bosonic Random Walk Networks for Graph Learning Shiv Shankar Don Towsley GNN AI4CE 132 2 0 31 Dec 2020
Particle Swarm Based Hyper-Parameter Optimization for Machine Learned Interatomic Potentials S. Natarajan M. A. Caro 29 7 0 31 Dec 2020
Twin Neural Network Regression S. J. Wetzel Kevin Ryczko R. Melko Isaac Tamblyn UQCV 81 12 0 29 Dec 2020
Improving Sample and Feature Selection with Principal Covariates Regression Rose K. Cersonsky B. Helfrecht Edgar A. Engel Michele Ceriotti 42 33 0 22 Dec 2020
Deep learning Local Reduced Density Matrices for Many-body Hamiltonian Estimation Xinran Ma Z. C. Tu Shi-Ju Ran 32 8 0 05 Dec 2020
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS Rahulkumar Gayatri S. Moore Evan Weinberg Nicholas Lubbers S. I. G. Anderson J. Deslippe D. Perez A. Thompson 39 9 0 25 Nov 2020
Spherical convolutions on molecular graphs for protein model quality assessment Ilia Igashov Nikita Pavlichenko Sergei Grudinin 122 14 0 16 Nov 2020
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning Masashi Tsubaki T. Mizoguchi 55 37 0 16 Nov 2020
Uncertainty estimation for molecular dynamics and sampling G. Imbalzano Yongbin Zhuang V. Kapil K. Rossi Edgar A. Engel Federico Grasselli Michele Ceriotti 50 5 0 10 Nov 2020
Machine learning of solvent effects on molecular spectra and reactions M. Gastegger Kristof T. Schütt Klaus-Robert Muller AI4CE 71 62 0 28 Oct 2020
Learning Invariances in Neural Networks Gregory W. Benton Marc Finzi Pavel Izmailov A. Wilson 94 70 0 22 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 143 940 0 14 Oct 2020
Graph Information Bottleneck for Subgraph Recognition Junchi Yu Tingyang Xu Yu Rong Yatao Bian Junzhou Huang Ran He 60 157 0 12 Oct 2020
Efficient Long-Range Convolutions for Point Clouds Yifan Peng Lin Lin Lexing Ying Leonardo Zepeda-Núnez 3DPC 42 8 0 11 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
Efficient Generalized Spherical CNNs Oliver Cobb C. Wallis Augustine N. Mavor-Parker Augustin Marignier Matthew Alexander Price Mayeul dÁvezac Jason D. McEwen 87 35 0 09 Oct 2020
Olympus: a benchmarking framework for noisy optimization and experiment planning Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch M. Christensen Elena Liles J. Hein Alán Aspuru-Guzik 67 60 0 08 Oct 2020
Chemical Property Prediction Under Experimental Biases Yang Liu H. Kashima AI4CE 52 1 0 18 Sep 2020