Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Autor: Zimmermann, Yoel, Bazgir, Adib, Afzal, Zartashia, Agbere, Fariha, Ai, Qianxiang, Alampara, Nawaf, Al-Feghali, Alexander, Ansari, Mehrad, Antypov, Dmytro, Aswad, Amro, Bai, Jiaru, Baibakova, Viktoriia, Biswajeet, Devi Dutta, Bitzek, Erik, Bocarsly, Joshua D., Borisova, Anna, Bran, Andres M, Brinson, L. Catherine, Calderon, Marcel Moran, Canalicchio, Alessandro, Chen, Victor, Chiang, Yuan, Circi, Defne, Charmes, Benjamin, Chaudhary, Vikrant, Chen, Zizhang, Chiu, Min-Hsueh, Clymo, Judith, Dabhadkar, Kedar, Daelman, Nathan, Datar, Archit, Evans, Matthew L., Fard, Maryam Ghazizade, Fisicaro, Giuseppe, Gangan, Abhijeet Sadashiv, George, Janine, Gonzalez, Jose D. Cojal, Götte, Michael, Gupta, Ankur K., Harb, Hassan, Hong, Pengyu, Ibrahim, Abdelrahman, Ilyas, Ahmed, Imran, Alishba, Ishimwe, Kevin, Issa, Ramsey, Jablonka, Kevin Maik, Jones, Colin, Josephson, Tyler R., Juhasz, Greg, Kapoor, Sarthak, Kang, Rongda, Khalighinejad, Ghazal, Khan, Sartaaj, Klawohn, Sascha, Kuman, Suneel, Ladines, Alvin Noe, Leang, Sarom, Lederbauer, Magdalena, Liao, Sheng-Lun Mark, Liu, Hao, Liu, Xuefeng, Lo, Stanley, Madireddy, Sandeep, Maharana, Piyush Ranjan, Maheshwari, Shagun, Mahjoubi, Soroush, Márquez, José A., Mills, Rob, Mohanty, Trupti, Mohr, Bernadette, Moosavi, Seyed Mohamad, Moßhammer, Alexander, Naghdi, Amirhossein D., Naik, Aakash, Narykov, Oleksandr, Näsström, Hampus, Nguyen, Xuan Vu, Ni, Xinyi, O'Connor, Dana, Olayiwola, Teslim, Ottomano, Federico, Ozhan, Aleyna Beste, Pagel, Sebastian, Parida, Chiku, Park, Jaehee, Patel, Vraj, Patyukova, Elena, Petersen, Martin Hoffmann, Pinto, Luis, Pizarro, José M., Plessers, Dieter, Pradhan, Tapashree, Pratiush, Utkarsh, Puli, Charishma, Qin, Andrew, Rajabi, Mahyar, Ricci, Francesco, Risch, Elliot, Ríos-García, Martiño, Roy, Aritra, Rug, Tehseen, Sayeed, Hasan M, Scheidgen, Markus, Schilling-Wilhelmi, Mara, Schloz, Marcel, Schöppach, Fabian, Schumann, Julia, Schwaller, Philippe, Schwarting, Marcus, Sharlin, Samiha, Shen, Kevin, Shi, Jiale, Si, Pradip, D'Souza, Jennifer, Sparks, Taylor, Sudhakar, Suraj, Talirz, Leopold, Tang, Dandan, Taran, Olga, Terboven, Carla, Tropin, Mark, Tsymbal, Anastasiia, Ueltzen, Katharina, Unzueta, Pablo Andres, Vasan, Archit, Vinchurkar, Tirtha, Vo, Trung, Vogel, Gabriel, Völker, Christoph, Weinreich, Jan, Yang, Faradawn, Zaki, Mohd, Zhang, Chi, Zhang, Sylvester, Zhang, Weijie, Zhu, Ruijie, Zhu, Shang, Janssen, Jan, Foster, Ian, Blaiszik, Ben

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spann

Externí odkaz: http://arxiv.org/abs/2411.15221

Roadmap on Data-Centric Materials Science

Autor: Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R. Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng, Scheffler, Matthias

Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift

Externí odkaz: http://arxiv.org/abs/2402.10932

Deep Reinforcement Learning for Data-Driven Adaptive Scanning in Ptychography

Autor: Schloz, Marcel, Müller, Johannes, Pekin, Thomas C., Broek, Wouter Van den, Koch, Christoph T.

We present a method that lowers the dose required for a ptychographic reconstruction by adaptively scanning the specimen, thereby providing the required spatial information redundancy in the regions of highest importance. The proposed method is built

Externí odkaz: http://arxiv.org/abs/2203.15413

Overcoming information reduced data and experimentally uncertain parameters in ptychography with regularized optimization

Autor: Schloz, Marcel, Pekin, Thomas C., Chen, Zhen, Broek, Wouter Van den, Muller, David A., Koch, Christoph T.

The overdetermination of the mathematical problem underlying ptychography is reduced by a host of experimentally more desirable settings. Furthermore, reconstruction of the sample-induced phase shift is typically limited by uncertainty in the experim

Externí odkaz: http://arxiv.org/abs/2005.01530

Time-resolved high harmonic spectroscopy of dynamical symmetry breaking in bi-circular laser fields

Autor: Jiménez-Galán, Álvaro, Zhavoronkov, Nickolai, Schloz, Marcel, Morales, Felipe, Ivanov, Misha

The bi-circular scheme for high harmonic generation, which combines two counter-rotating circular fields with frequency ratio 2:1, has recently permitted to generate high harmonics with essentially circular polarization, opening the way for ultrafast

Externí odkaz: http://arxiv.org/abs/1707.05590