Frank Noé

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

This work turns the idea of amortizing the cost of solving the Schrödinger equation over many molecules into a practical approach in quantum chemistry with Orbformer, a transferable wavefunction model pretrained on 22,000 equilibrium and dissociating structures that can be fine-tuned on unseen molecules reaching an accuracy–cost ratio rivalling classical multireference methods.