Author

Jia-Wei Li

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Open access Jun 2025

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

Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multireference methods in particular suffer from large computational cost, which under the normal paradigm has to be paid anew for each system at...

Adam Foster, Zeno Schätzle, P. B. Szabó et al. · Nature Communications · 26 citations · ⚡2

Conference Open access 2026

Small-sample ensemble learning-driven prediction and mechanistic analysis of hydrogen release performance in modified LiBH 4

To address the complexity and high cost of traditional approaches for metal-modified LiBH4 systems, this study proposes a small-sample ensemble learning-density functional theory (EL-DFT) framework for the efficient prediction and mechanistic analysis of hydrogen dissociation energies ( E d ) in bimetal-doped stru...

Zi-Shan Luo, Jia-Wei Li, Wen-Hao Yan et al. · E3S Web of Conferences · 0 citations

Open access Aug 2026

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 acc...

Adam Foster, Zeno Schätzle, P. B. Szabó et al. · Nature Communications · 0 citations