ERD

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

First stable release of battery interface ontology

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries: A non-invasive diagnosis

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Sensitivity analysis methodology for battery degradation models

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Modeling the Solid Electrolyte Interphase - Machine Learning as a Game Changer?

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Periodic Reporting for period 1 - BIG-MAP (Battery Interface Genome - Materials Acceleration Platform)

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Report on ontology standards and development strategy

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Towards autonomous high-throughput multiscale modelling of battery interfaces

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Materials funnel 2.0 – data-driven hierarchical search for exploration of vast chemical spaces

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Phase Separating Electrode Materials – Chemical Inductors?

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Proceedings from Early Stage Research Seminar

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Training sets based on uncertainty estimates in the cluster-expansion method

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Transition1x - a dataset for building generalizable reactive machine learning potentials

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Functional data-driven framework for fast forecasting of electrode slurry rheology simulated by molecular dynamics

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Towards better and smarter batteries by combining AI with multisensory and self-healing approaches

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Develo...

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Cascading Degradations Artificially Improving the Lifetime of Li-ion Full Cells using DMC-based Highly Concentrated Elec...

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row...

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Neural network ansatz for periodic wave functions and the homogeneous electron gas

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

NeuralNEB—neural networks can find reaction paths fast

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Ab Initio Machine Learning in Chemical Compound Space

Project: BIG-MAP

Updated at: 27-04-2024

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Project acronym BIG-MAP

Resources

Selected filters:

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

First stable release of battery interface ontology

Unravelling degradation mechanisms and overpotential sources in aged and non-aged batteries: A non-invasive diagnosis

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Sensitivity analysis methodology for battery degradation models

Modeling the Solid Electrolyte Interphase - Machine Learning as a Game Changer?

Periodic Reporting for period 1 - BIG-MAP (Battery Interface Genome - Materials Acceleration Platform)

Report on ontology standards and development strategy

Machine learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes

Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy

Towards autonomous high-throughput multiscale modelling of battery interfaces

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

Materials funnel 2.0 – data-driven hierarchical search for exploration of vast chemical spaces

Phase Separating Electrode Materials – Chemical Inductors?

Proceedings from Early Stage Research Seminar

Training sets based on uncertainty estimates in the cluster-expansion method

Transition1x - a dataset for building generalizable reactive machine learning potentials

Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

Functional data-driven framework for fast forecasting of electrode slurry rheology simulated by molecular dynamics

Towards better and smarter batteries by combining AI with multisensory and self-healing approaches

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Develo...

Cascading Degradations Artificially Improving the Lifetime of Li-ion Full Cells using DMC-based Highly Concentrated Elec...

Leveraging Composition-Based Material Descriptors for Machine Learning Optimization

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row...

Neural network ansatz for periodic wave functions and the homogeneous electron gas

Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

NeuralNEB—neural networks can find reaction paths fast

Ab Initio Machine Learning in Chemical Compound Space