ERD

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Project: PushQChem

Updated at: 01-11-2025

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Project acronym PushQChem

3DReact: Geometric Deep Learning for Chemical Reactions

Project: PushQChem

Updated at: 01-11-2025

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Project acronym PushQChem

Periodic Reporting for period 4 - PushQChem (Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis)

Project: PushQChem

Updated at: 01-11-2025

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Project acronym PushQChem

Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials

Project: PushQChem

Updated at: 01-11-2025

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Project acronym PushQChem

Integer linear programming for unsupervised training set selection in molecular machine learning

Project: PushQChem

Updated at: 01-11-2025

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Project acronym PushQChem

Periodic Reporting for period 3 - PushQChem (Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis)

Project: PushQChem

Updated at: 03-08-2024

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Project acronym PushQChem

SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations

Project: PushQChem

Updated at: 31-05-2024

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Project acronym PushQChem

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Project: PushQChem

Updated at: 31-05-2024

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Project acronym PushQChem

Genetic Algorithms for the Discovery of Homogeneous Catalysts

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Updated at: 31-05-2024

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Project acronym PushQChem

From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Po...

Project: PushQChem

Updated at: 31-05-2024

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Project acronym PushQChem

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Mapping Catalyst-Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Learning the Exciton Properties of Azo-dyes

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

SPAHM: the spectrum of approximated Hamiltonian matrices representations

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Data Management Plan

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor–Acceptor Copolymers

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Metric learning for kernel ridge regression: assessment of molecular similarity

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Quantum Chemistry Meets Machine Learning

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Hamiltonian-reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Project: PushQChem

Updated at: 27-04-2024

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Project acronym PushQChem

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