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Your search keyword '"Allen AEA"' showing total 11 results

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1. Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation.

2. Data Generation for Machine Learning Interatomic Potentials and Beyond.

3. Toward transferable empirical valence bonds: Making classical force fields reactive.

4. Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment.

5. Machine learning of material properties: Predictive and interpretable multilinear models.

6. Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE.

7. The ONETEP linear-scaling density functional theory program.

8. Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field.

9. Development and Validation of the Quantum Mechanical Bespoke Protein Force Field.

10. QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics.

11. Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

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