ERD

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

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

Incorporating long-range physics in atomic-scale machine learning

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

Atomic-Scale Representation and Statistical Learning of Tensorial Properties

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

Improving sample and feature selection with principal covariates regression

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

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

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

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

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

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Machine Learning for the Structure-Energy-Property Landscapes of Molecular Crystals

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Machine learning unifies the modeling of materials and molecules

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

Mapping uncharted territory in ice from zeolite networks to ice structures

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Generalized convex hull construction for materials discovery

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Recognizing Local and Global Structural Motifs at the Atomic Scale

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Learning the electronic density of states in condensed matter

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Iterative Unbiasing of Quasi-Equilibrium Sampling

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Multi-scale approach for the prediction of atomic scale properties

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

A Bayesian approach to NMR crystal structure determination

Project: HBMAP

Updated at: 27-04-2024

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Project acronym HBMAP

Resources

Selected filters:

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

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

Incorporating long-range physics in atomic-scale machine learning

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

Atomic-Scale Representation and Statistical Learning of Tensorial Properties

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

Improving sample and feature selection with principal covariates regression

Chemiscope: interactive structure-property explorer for materials and molecules

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

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

Barely porous organic cages for hydrogen isotope separation

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

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

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Machine Learning for the Structure-Energy-Property Landscapes of Molecular Crystals

Machine learning unifies the modeling of materials and molecules

Fast-forward Langevin dynamics with momentum flips

Mapping uncharted territory in ice from zeolite networks to ice structures

Generalized convex hull construction for materials discovery

Recognizing Local and Global Structural Motifs at the Atomic Scale

Learning the electronic density of states in condensed matter

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Iterative Unbiasing of Quasi-Equilibrium Sampling

Multi-scale approach for the prediction of atomic scale properties

Atomic-Scale Representation and Statistical Learning of Tensorial Properties

A Bayesian approach to NMR crystal structure determination