Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces

• URL: http://arxiv.org/abs/2011.02680v4
• Date: Tue, 1 Dec 2020 18:28:47 GMT
• Title: Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
• Authors: Zhuoran Qiao, Feizhi Ding, Matthew Welborn, Peter J. Bygrave, Daniel G. A. Smith, Animashree Anandkumar, Frederick R. Manby and Thomas F. Miller III
• Abstract summary: We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules. The model is end-to-end differentiable due to the derivation of analytic gradients for all electronic structure terms. It is shown to be transferable across chemical space due to the use of domain-specific features.
• Score: 39.228041052681526
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted atomic orbital basis. The model is end-to-end differentiable due to the derivation of analytic gradients for all electronic structure terms, and is shown to be transferable across chemical space due to the use of domain-specific features. The learning efficiency is improved by incorporating physically motivated constraints on the electronic structure through multi-task learning. The model outperforms existing methods on energy prediction tasks for the QM9 dataset and for molecular geometry optimizations on conformer datasets, at a computational cost that is thousand-fold or more reduced compared to conventional quantum-chemistry calculations (such as density functional theory) that offer similar accuracy.

Related papers

• Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy [9.81014501502049]
  We develop a unified machine learning method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with the widely-used hybrid and double hybrid functionals in computational costs and prediction accuracy of various quantum chemical properties.
  arXiv  Detail & Related papers  (2024-05-09T19:51:27Z)
• Interpolating many-body wave functions for accelerated molecular dynamics on near-exact electronic surfaces [0.0]
  We describe a practical approach to bridge strongly-correlated molecular systems and machine-learning accelerated molecular dynamics. We demonstrate provable convergence to near-exact potential energy surfaces for subsequent dynamics. We highlight the qualitative improvement from traditional machine learning or ab initio dynamics on mean-field surfaces.
  arXiv  Detail & Related papers  (2024-02-16T22:03:37Z)
• Electronic excited states from physically-constrained machine learning [0.0]
  We present an integrated modeling approach, in which a symmetry-adapted ML model of an effective Hamiltonian is trained to reproduce electronic excitations from a quantum-mechanical calculation. The resulting model can make predictions for molecules that are much larger and more complex than those that it is trained on.
  arXiv  Detail & Related papers  (2023-11-01T20:49:59Z)
• The Role of Reference Points in Machine-Learned Atomistic Simulation Models [0.0]
  Chemical Environment Modeling Theory (CEMT) is designed to overcome the limitations inherent in traditional atom-centered Machine Learning Force Field (MLFF) models. It allows the leveraging of spatially-resolved energy densities and charge densities from FE-DFT calculations.
  arXiv  Detail & Related papers  (2023-10-28T01:02:14Z)
• QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules [69.25826391912368]
  We generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories. We show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules.
  arXiv  Detail & Related papers  (2023-06-15T23:39:07Z)
• Molecular Geometry-aware Transformer for accurate 3D Atomic System modeling [51.83761266429285]
  We propose a novel Transformer architecture that takes nodes (atoms) and edges (bonds and nonbonding atom pairs) as inputs and models the interactions among them. Moleformer achieves state-of-the-art on the initial state to relaxed energy prediction of OC20 and is very competitive in QM9 on predicting quantum chemical properties.
  arXiv  Detail & Related papers  (2023-02-02T03:49:57Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)
• OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features [42.96944345045462]
  textscOrbNet is shown to outperform existing methods in terms of learning efficiency and transferability. For applications to datasets of drug-like molecules, textscOrbNet predicts energies within chemical accuracy of DFT at a computational cost that is thousand-fold or more reduced.
  arXiv  Detail & Related papers  (2020-07-15T22:38:41Z)
• Graph Neural Network for Hamiltonian-Based Material Property Prediction [56.94118357003096]
  We present and compare several different graph convolution networks that are able to predict the band gap for inorganic materials. The models are developed to incorporate two different features: the information of each orbital itself and the interaction between each other. The results show that our model can get a promising prediction accuracy with cross-validation.
  arXiv  Detail & Related papers  (2020-05-27T13:32:10Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.