Publications

Read our company's scientific (and other long-form) publications.

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

In this study, we investigate AIMNet2, a machine-learned interatomic potential, as a low-cost surrogate for electronic structure theory in pKa prediction.

Corin Wagen and Arien Wagen

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Quantum Chemistry in Drug Discovery

How it's used at present, and opportunities for the future.

Quantum Chemistry in Drug Discovery

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

In this study, we investigate AIMNet2, a machine-learned interatomic potential, as a low-cost surrogate for electronic structure theory in pKa prediction.

Corin Wagen and Arien Wagen

Quantum Chemistry in Drug Discovery

Quantum Chemistry in Drug Discovery

How it's used at present, and opportunities for the future.

Publications

Read our company's scientific (and other long-form) publications.

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

In this study, we investigate AIMNet2, a machine-learned interatomic potential, as a low-cost surrogate for electronic structure theory in pKa prediction.

Corin Wagen and Arien Wagen

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Quantum Chemistry in Drug Discovery

How it's used at present, and opportunities for the future.

Quantum Chemistry in Drug Discovery