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Michael Walker, Gabriella Pizzuto, Hatem Fakhruldeen, Andrew I Cooper. Go with the flow: deep learning methods for autonomous viscosity estimations.Digital discovery. 2023, 2 (5): 1540-1547
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Xuan Zhou, Abhishek Khetan, Jie Zheng, Mark Huijben, René A J Janssen, Süleyman Er. Discovery of lead quinone cathode materials for Li-ion batteries.Digital discovery. 2023, 2 (4): 1016-1025
Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, David L Mobley, Daniel J Cole. A transferable double exponential potential for condensed phase simulations of small molecules.Digital discovery. 2023, 2 (4): 1178-1187
Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D White, Mario Krenn, Alán Aspuru-Guzik. Recent advances in the self-referencing embedded strings (SELFIES) library.Digital discovery. 2023, 2 (4): 897-908
Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher. Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.Digital discovery. 2023, 2 (3): 663-673
Evan Seitz, Joachim Frank, Peter Schwander. Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projections.Digital discovery. 2023, 2 (3): 702-717
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Andrew D White, Glen M Hocky, Heta A Gandhi, Mehrad Ansari, Sam Cox, Geemi P Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J Peña Ccoa. Assessment of chemistry knowledge in large language models that generate code.Digital discovery. 2023, 2 (2): 368-376