Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction von Segler, Marwin H. S., Waller, Mark P.

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Planning chemical syntheses with deep neural networks and symbolic AI von Segler, Marwin H. S., Preuss, Mike, Waller, Mark P.

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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks von Segler, Marwin H. S, Kogej, Thierry, Tyrchan, Christian, Waller, Mark P

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Modelling Chemical Reasoning to Predict and Invent Reactions von Segler, Marwin H. S., Waller, Mark P.

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Safer citalopram use in primary care: Can staff education and prescribing prompts improve adherence to national guidance? A closed loop clinical audit, service evaluation and quali... von Waller, Mark

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ChemPreview: an augmented reality-based molecular interface von Zheng, Min, Waller, Mark P.

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Rational Density Functional Selection Using Game Theory von McAnanama-Brereton, Suzanne, Waller, Mark P

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Yoink: An interaction‐based partitioning API von Zheng, Min, Waller, Mark P.

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Adaptive quantum mechanics/molecular mechanics methods von Zheng, Min, Waller, Mark P.

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A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method von Waller, Mark P., Kumbhar, Sadhana, Yang, Jack

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Including crystallographic symmetry in quantum‐based refinement: Q|R#2 von Zheng, Min, Biczysko, Malgorzata, Xu, Yanting, Moriarty, Nigel W., Kruse, Holger, Urzhumtsev, Alexandre, Waller, Mark P., Afonine, Pavel V.

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Peptide-Based Carbohydrate Receptors von Rauschenberg, Melanie, Bandaru, Sateesh, Waller, Mark P., Ravoo, Bart Jan

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pH-Switchable Ampholytic Supramolecular Copolymers von Frisch, Hendrik, Unsleber, Jan Patrick, Lüdeker, David, Peterlechner, Martin, Brunklaus, Gunther, Waller, Mark, Besenius, Pol

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Investigating inclusion complexes using quantum chemical methods von Waller, Mark P, Kruse, Holger, Mück-Lichtenfeld, Christian, Grimme, Stefan

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Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory von Waller, Mark P, Braun, Heiko, Hojdis, Nils, Bühl, Michael

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Optimal clustering for quantum refinement of biomolecular structures: Q|R#4 von Wang, Yaru, Kruse, Holger, Moriarty, Nigel W., Waller, Mark P., Afonine, Pavel V., Biczysko, Malgorzata

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Q|R: quantum‐based refinement von Zheng, Min, Reimers, Jeffrey R., Waller, Mark P., Afonine, Pavel V.

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Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair von Scharf, Philipp, Jash, Biswarup, Kuriappan, Jissy A., Waller, Mark P., Müller, Jens

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A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories von Chattopadhyay, Aditya, Zheng, Min, Waller, Mark P, Priyakumar, U. Deva

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Toward more efficient density‐based adaptive QM/MM methods von Zheng, Min, Kuriappan, Jissy A., Waller, Mark P.

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