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Digital Discovery

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Combining DeepH with HONPAS for accurate and efficient hybrid functional electronic structure calculations with ten thousand atoms
Yifan Ke, Xinming Qin, Wei Hu and Jinlong Yang
Digital Discovery, 2025, Accepted Manuscript

DOI: 10.1039/D5DD00128E, Paper
Published: 11 Aug 2025
Tango*: Constrained synthesis planning using chemically informed value functions
Daniel armstrong, Zlatko Jončev, Jeff Guo and Philippe Schwaller
Digital Discovery, 2025, Accepted Manuscript

DOI: 10.1039/D5DD00130G, Paper
Published: 11 Aug 2025
Taskblaster: a generic framework for automated computational workflows
Ask Hjorth Larsen, Mikael J. Kuisma, Tara M. Boland, Fredrik A. Nilsson and Kristian S. Thygesen
Digital Discovery, 2025, Advance Article

DOI: 10.1039/D5DD00097A, Paper
Published: 01 Aug 2025
Multireference error mitigation for quantum computation of chemistry
Hang Zou, Erika Magnusson, Hampus Brunander, Werner Dobrautz and Martin Rahm
Digital Discovery, 2025, Advance Article

DOI: 10.1039/D5DD00202H, Paper
Published: 29 Jul 2025
Inconsistency of LLMs in Molecular Representations
Bing Yan, Angelica Chen and Kyunghyun Cho
Digital Discovery, 2025, Accepted Manuscript

DOI: 10.1039/D5DD00176E, Paper
Published: 08 Aug 2025
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