Search Results - "Van Gerwen, Puck"

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts by Gallarati, Simone, van Gerwen, Puck, Laplaza, Ruben, Vela, Sergi, Fabrizio, Alberto, Corminboeuf, Clemence

“…The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted…”
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A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target by Gallarati, Simone, van Gerwen, Puck, Laplaza, Ruben, Brey, Lucien, Makaveev, Alexander, Corminboeuf, Clemence

“…A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in…”
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Physics-based representations for machine learning properties of chemical reactions by van Gerwen, Puck, Fabrizio, Alberto, Wodrich, Matthew D, Corminboeuf, Clemence

“…Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable…”
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Metric learning for kernel ridge regression: assessment of molecular similarity by Fabregat, Raimon, van Gerwen, Puck, Haeberle, Matthieu, Eisenbrand, Friedrich, Corminboeuf, Clémence

“…Supervised and unsupervised kernel-based algorithms widely used in the physical sciences depend upon the notion of similarity . Their reliance on pre-defined…”
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Genetic Algorithms for the Discovery of Homogeneous Catalysts by Gallarati, Simone, Van Gerwen, Puck, Schoepfer, Alexandre A., Laplaza, Ruben, Corminboeuf, Clemence

“…In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the…”
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Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’ by van Gerwen, Puck, Wodrich, Matthew D, Laplaza, Ruben, Corminboeuf, Clemence

“…Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction…”
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3DReact: Geometric deep learning for chemical reactions by van Gerwen, Puck, Briling, Ksenia R, Bunne, Charlotte, Somnath, Vignesh Ram, Laplaza, Ruben, Krause, Andreas, Corminboeuf, Clemence

“…J. Chem. Inf. Model. 64, 5771-5785 (2024) Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network…”
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Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells by Whalley, Lucy D, van Gerwen, Puck, Frost, Jarvist M, Kim, Sunghyun, Hood, Samantha N, Walsh, Aron

“…Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of nonradiative carrier trapping…”
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3DReact: Geometric Deep Learning for Chemical Reactions by van Gerwen, Puck, Briling, Ksenia R., Bunne, Charlotte, Somnath, Vignesh Ram, Laplaza, Ruben, Krause, Andreas, Corminboeuf, Clemence

“…Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the…”
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Benchmarking machine-readable vectors of chemical reactions on computed activation barriers by van Gerwen, Puck, Briling, Ksenia R, Calvino Alonso, Yannick, Franke, Malte, Corminboeuf, Clemence

“…In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of…”
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Christmas Symposium Basel December 6, 2019 by Joss, Daniel, Vallapurackal, Jaicy, Baiyoumy, Alain, Chimisso, Vittoria, Christoffel, Fadri, Herr, Patrick, Meyer, Claire, Miarzlou, Dzmitry, Murawska, Gosia, Niggli, Nadja, Reznikova, Ksenia, Urosev, Ivan, van Gerwen, Puck

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Christmas Symposium Basel December 6, 2019: Conference Report by Joss, Daniel, Urosev, Ivan, Reznikova, Ksenia, Niggli, Nadja, Murawska, Gosia, Miarzlou, Dzmitry, Meyer, Claire, Herr, Patrick, Christoffel, Fadri, Chimisso, Vittoria, Baiyoumy, Alain, Vallapurackal, Jaicy, Van Gerwen, Puck

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CarrierCapture.jl: Anharmonic Carrier Capture by Kim, Sunghyun, Hood, Samantha, van Gerwen, Puck, Whalley, Lucy, Walsh, Aron

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Christmas Symposium Basel December 6, 2019 by Daniel Joss, Ivan Urosev, Ksenia Reznikova, Nadja Niggli, Gosia Murawska, Dzmitry Miarzlou, Claire Meyer, Patrick Herr, Fadri Christoffel, Vittoria Chimisso, Alain Baiyoumy, Jaicy Vallapurackal, Puck van Gerwen

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Integer linear programming for unsupervised training set selection in molecular machine learning by Haeberle, Matthieu, van Gerwen, Puck, Laplaza, Ruben, Briling, Ksenia R, Weinreich, Jan, Eisenbrand, Friedrich, Corminboeuf, Clemence

“…Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the…”
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Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells by Whalley, Lucy D, van Gerwen, Puck, Frost, Jarvist M, Kim, Sunghyun, Hood, Samantha N, Walsh, Aron

“…Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of non-radiative carrier trapping…”
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Could ChatGPT get an Engineering Degree? Evaluating Higher Education Vulnerability to AI Assistants by Borges, Beatriz, Foroutan, Negar, Bayazit, Deniz, Sotnikova, Anna, Montariol, Syrielle, Nazaretzky, Tanya, Banaei, Mohammadreza, Sakhaeirad, Alireza, Servant, Philippe, Neshaei, Seyed Parsa, Frej, Jibril, Romanou, Angelika, Weiss, Gail, Mamooler, Sepideh, Chen, Zeming, Fan, Simin, Gao, Silin, Ismayilzada, Mete, Paul, Debjit, Schöpfer, Alexandre, Janchevski, Andrej, Tiede, Anja, Linden, Clarence, Troiani, Emanuele, Salvi, Francesco, Behrens, Freya, Orsi, Giacomo, Piccioli, Giovanni, Sevel, Hadrien, Coulon, Louis, Pineros-Rodriguez, Manuela, Bonnassies, Marin, Hellich, Pierre, van Gerwen, Puck, Gambhir, Sankalp, Pirelli, Solal, Blanchard, Thomas, Callens, Timothée, Aoun, Toni Abi, Alonso, Yannick Calvino, Cho, Yuri, Chiappa, Alberto, Sclocchi, Antonio, Bruno, Étienne, Hofhammer, Florian, Pescia, Gabriel, Rizk, Geovani, Dadi, Leello, Stoffl, Lucas, Ribeiro, Manoel Horta, Bovel, Matthieu, Pan, Yueyang, Radenovic, Aleksandra, Alahi, Alexandre, Mathis, Alexander, Bitbol, Anne-Florence, Faltings, Boi, Hébert, Cécile, Tuia, Devis, Maréchal, François, Candea, George, Carleo, Giuseppe, Chappelier, Jean-Cédric, Flammarion, Nicolas, Fürbringer, Jean-Marie, Pellet, Jean-Philippe, Aberer, Karl, Zdeborová, Lenka, Salathé, Marcel, Jaggi, Martin, Rajman, Martin, Payer, Mathias, Wyart, Matthieu, Gastpar, Michael, Ceriotti, Michele, Svensson, Ola, Lévêque, Olivier, Ienne, Paolo, Guerraoui, Rachid, West, Robert, Kashyap, Sanidhya, Piazza, Valerio, Simanis, Viesturs, Kuncak, Viktor, Cevher, Volkan, Schwaller, Philippe, Friedli, Sacha, Jermann, Patrick, Kaser, Tanja, Bosselut, Antoine

“…AI assistants are being increasingly used by students enrolled in higher education institutions. While these tools provide opportunities for improved teaching…”
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