ERD

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Barely porous organic cages for hydrogen isotope separation

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Incorporating long-range physics in atomic-scale machine learning

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Periodic Reporting for period 4 - HBMAP (Decoding, Mapping and Designing the Structural Complexity of Hydrogen-Bond Netw...

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Atomic-Scale Representation and Statistical Learning of Tensorial Properties

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Improving sample and feature selection with principal covariates regression

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Chemiscope: interactive structure-property explorer for materials and molecules

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

A Bayesian approach to NMR crystal structure determination

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Transferable Machine-Learning Model of the Electron Density

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Ab initio thermodynamics of liquid and solid water

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

i-PI 2.0: A universal force engine for advanced molecular simulations

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the eleme...

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Assessment of Approximate Methods for Anharmonic Free Energies

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

A new kind of atlas of zeolite building blocks

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Unsupervised machine learning in atomistic simulations, between predictions and understanding

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Atom-density representations for machine learning

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Fast-forward Langevin dynamics with momentum flips

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Chemical shifts in molecular solids by machine learning

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Nuclear quantum effects enter the mainstream

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in represent...

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

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Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

Barely porous organic cages for hydrogen isotope separation

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Incorporating long-range physics in atomic-scale machine learning

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank

Periodic Reporting for period 4 - HBMAP (Decoding, Mapping and Designing the Structural Complexity of Hydrogen-Bond Netw...

Atomic-Scale Representation and Statistical Learning of Tensorial Properties

Improving sample and feature selection with principal covariates regression

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Chemiscope: interactive structure-property explorer for materials and molecules

A Bayesian approach to NMR crystal structure determination

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Transferable Machine-Learning Model of the Electron Density

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

Ab initio thermodynamics of liquid and solid water

i-PI 2.0: A universal force engine for advanced molecular simulations

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the eleme...

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Assessment of Approximate Methods for Anharmonic Free Energies

A new kind of atlas of zeolite building blocks

Unsupervised machine learning in atomistic simulations, between predictions and understanding

Atom-density representations for machine learning

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

Fast-forward Langevin dynamics with momentum flips

Chemical shifts in molecular solids by machine learning

Nuclear quantum effects enter the mainstream

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in represent...