Zobrazeno 1 - 10
of 1 559
pro vyhledávání: '"Schwaller P"'
Autor:
Guo, Jeff, Schwaller, Philippe
Constrained synthesizability is an unaddressed challenge in generative molecular design. In particular, designing molecules satisfying multi-parameter optimization objectives, while simultaneously being synthesizable and enforcing the presence of spe
Externí odkaz:
http://arxiv.org/abs/2410.11527
Autor:
Sabanza-Gil, Víctor, Barbano, Riccardo, Gutiérrez, Daniel Pacheco, Luterbacher, Jeremy S., Hernández-Lobato, José Miguel, Schwaller, Philippe, Roch, Loïc
Multi-fidelity Bayesian Optimization (MFBO) is a promising framework to speed up materials and molecular discovery as sources of information of different accuracies are at hand at increasing cost. Despite its potential use in chemical tasks, there is
Externí odkaz:
http://arxiv.org/abs/2410.00544
Autor:
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 and education, they also pose significant challenges for assessment and learning outcomes.
Externí odkaz:
http://arxiv.org/abs/2408.11841
Autor:
Guo, Jeff, Schwaller, Philippe
Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The latter has beco
Externí odkaz:
http://arxiv.org/abs/2407.12186
Ensuring high-quality data is paramount for maximizing the performance of machine learning models and business intelligence systems. However, challenges in data quality, including noise in data capture, missing records, limited data production, and c
Externí odkaz:
http://arxiv.org/abs/2405.19210
Autor:
Guo, Jeff, Schwaller, Philippe
Generative molecular design for drug discovery has very recently achieved a wave of experimental validation, with language-based backbones being the most common architectures employed. The most important factor for downstream success is whether an in
Externí odkaz:
http://arxiv.org/abs/2405.17066
In an external electric or magnetic field, a gravitational wave (GW) may be converted into electromagnetic radiation. We present a coordinate-invariant framework to describe the GW signal in a detector that is based on this effect, such as cavities f
Externí odkaz:
http://arxiv.org/abs/2404.08572
Autor:
Mirza, Adrian, Alampara, Nawaf, Kunchapu, Sreekanth, Ríos-García, Martiño, Emoekabu, Benedict, Krishnan, Aswanth, Gupta, Tanya, Schilling-Wilhelmi, Mara, Okereke, Macjonathan, Aneesh, Anagha, Elahi, Amir Mohammad, Asgari, Mehrdad, Eberhardt, Juliane, Elbeheiry, Hani M., Gil, María Victoria, Greiner, Maximilian, Holick, Caroline T., Glaubitz, Christina, Hoffmann, Tim, Ibrahim, Abdelrahman, Klepsch, Lea C., Köster, Yannik, Kreth, Fabian Alexander, Meyer, Jakob, Miret, Santiago, Peschel, Jan Matthias, Ringleb, Michael, Roesner, Nicole, Schreiber, Johanna, Schubert, Ulrich S., Stafast, Leanne M., Wonanke, Dinga, Pieler, Michael, Schwaller, Philippe, Jablonka, Kevin Maik
Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical
Externí odkaz:
http://arxiv.org/abs/2404.01475
Autor:
Chen, Junwu, Schwaller, Philippe
Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order connections like
Externí odkaz:
http://arxiv.org/abs/2312.13136
Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks. Existing scoring approaches to assess synthetic feasibility struggle
Externí odkaz:
http://arxiv.org/abs/2312.12737