Discovering trends in big data: general discussion.

Autor: Albornoz RV, Antypov D, Blanke G, Borges I Jr, Marulanda Bran A, Cheung J, Collins CM, David N, Day GM, Deringer VL, Draxl C, Eardley-Brunt A, Evans ML, Fairlamb I, Fieseler K, Franklin BA, George J, Grundy J, Johal J, Kalikadien AV, Kapil V, Kotopanov L, Kumar V, Kuttner C, Lederbauer M, Ojeda-Porras AC, Pang J, Parkes M, Pemberton M, Ruscic B, Ryder MR, Sakaushi K, Saleh G, Savoie BM, Schwaller P, Skjelstad BB, Sun W, Taniguchi T, Taylor CR, Torrisi S, Vishnoi S, Walsh A, Wu R

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Dec 18. Date of Electronic Publication: 2024 Dec 18.

Discovering structure-property correlations: general discussion.

Autor: Anker AS, Aspuru-Guzik A, Ben Mahmoud C, Bennett S, Briling KR, Changiarath A, Chong S, Collins CM, Cooper AI, Crusius D, Darmawan KK, Das B, David N, Day GM, Deringer VL, Duarte F, Eardley-Brunt A, Evans ML, Evans R, Fairlamb I, Franklin BA, Frey J, Ganose AM, Goulding M, Hafizi R, Hakkennes M, Hickey N, James G, Jelfs KE, Kalikadien AV, Kapil V, Koczor-Benda Z, Krammer F, Kulik HJ, Kumar V, Kuttner C, Lam E, Lou Y, Mante E, Martin J, Mroz AM, Nematiaram T, Pare CWP, Patra S, Proudfoot J, Ruscic B, Ryder MR, Sakaushi K, Saßmannshausen J, Savoie BM, Schneider N, Schwaller P, Skjelstad BB, Sun W, Szczypiński FT, Torrisi S, Ueltzen K, Vishnoi S, Walsh A, Wang X, Wilson C, Wu R, Zeitler J

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Dec 13. Date of Electronic Publication: 2024 Dec 13.

Probing machine learning models based on high throughput experimentation data for the discovery of asymmetric hydrogenation catalysts.

Autor: Kalikadien AV; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9, 2629 HZ Delft The Netherlands e.a.pidko@tudelft.nl., Valsecchi C; Discovery, Product Development and Supply, Janssen Cilag S.p.A. Viale Fulvio Testi, 280/6 20126 Milano Italy., van Putten R; Discovery, Product Development and Supply, Janssen Pharmaceutica N.V. Turnhoutseweg 30 2340 Beerse Belgium llefort@its.jnj.com., Maes T; Discovery, Product Development and Supply, Janssen Pharmaceutica N.V. Turnhoutseweg 30 2340 Beerse Belgium llefort@its.jnj.com., Muuronen M; Discovery, Product Development and Supply, Janssen Pharmaceutica N.V. Turnhoutseweg 30 2340 Beerse Belgium llefort@its.jnj.com., Dyubankova N; Discovery, Product Development and Supply, Janssen Pharmaceutica N.V. Turnhoutseweg 30 2340 Beerse Belgium llefort@its.jnj.com., Lefort L; Discovery, Product Development and Supply, Janssen Pharmaceutica N.V. Turnhoutseweg 30 2340 Beerse Belgium llefort@its.jnj.com., Pidko EA; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9, 2629 HZ Delft The Netherlands e.a.pidko@tudelft.nl.

Publikováno v: Chemical science [Chem Sci] 2024 Jul 16; Vol. 15 (34), pp. 13618-13630. Date of Electronic Publication: 2024 Jul 16 (Print Publication: 2024).

ChemSpaX : exploration of chemical space by automated functionalization of molecular scaffold.

Autor: Kalikadien AV; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl., Pidko EA; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl., Sinha V; Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology Van der Maasweg 9 2629 HZ Delft The Netherlands E.A.Pidko@tudelft.nl V.Sinha@tudelft.nl.

Publikováno v: Digital discovery [Digit Discov] 2022 Jan 06; Vol. 1 (1), pp. 8-25. Date of Electronic Publication: 2022 Jan 06 (Print Publication: 2022).