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Machine learning-guided discovery of gas evolving electrode bubble inactivation Lake, Jack R.; Rufer, Simon; James, Jim; Pruyne, Nathan; Scourtas, Aristana; Schwarting, Marcus; Ambadkar, Aadit; Foster, Ian; Blaiszik, Ben; Varanasi, Kripa K. 分享 收藏
Assessment of fine-tuned large language models for real-world chemistry and material science applications 评估用于现实世界化学和材料科学应用的微调大型语言模型 Van Herck, Joren; Gil, Maria Victoria; Jablonka, Kevin Maik; Abrudan, Alex; Anker, Andy S.; Asgari, Mehrdad; Blaiszik, Ben; Buffo, Antonio; Choudhury, Leander; Corminboeuf, Clemence; Daglar, Hilal; Elahi, Amir Mohammad; Foster, Ian T.; Garcia, Susana; Garvin, Matthew; Godin, Guillaume; Good, Lydia L.; Gu, Jianan; Xiao Hu, Noemie; Jin, Xin; Junkers, Tanja; Keskin, Seda; Knowles, Tuomas P. J.; Laplaza, Ruben; Lessona, Michele; Majumdar, Sauradeep; Mashhadimoslem, Hossein; Mcintosh, Ruaraidh D.; Moosavi, Seyed Mohamad; Mourino, Beatriz; Nerli, Francesca; Pevida, Covadonga; Poudineh, Neda; Rajabi-Kochi, Mahyar; Saar, Kadi L.; Hooriabad Saboor, Fahimeh; Sagharichiha, Morteza; Schmidt, K. J.; Shi, Jiale; Simone, Elena; Svatunek, Dennis; Taddei, Marco; Tetko, Igor; Tolnai, Domonkos; Vahdatifar, Sahar; Whitmer, Jonathan; Wieland, D. C. Florian; Willumeit-Roemer, Regine; Zuttel, Andreas; Smit, Berend 分享 收藏
Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility 具有准确预测、不确定性估计、领域指导和持续在线可访问性的机器学习材料属性 Jacobs, Ryan; Schultz, Lane E.; Scourtas, Aristana; Schmidt, K. J.; Price-Skelly, Owen; Engler, Will; Foster, Ian; Blaiszik, Ben; Voyles, Paul M.; Morgan, Dane 分享 收藏
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JARVIS-Leaderboard: a large scale benchmark of materials design methods Choudhary, Kamal; Wines, Daniel; Li, Kangming; Garrity, Kevin F.; Gupta, Vishu; Romero, Aldo H.; Krogel, Jaron T.; Saritas, Kayahan; Fuhr, Addis; Ganesh, Panchapakesan; Kent, Paul R. C.; Yan, Keqiang; Lin, Yuchao; Ji, Shuiwang; Blaiszik, Ben; Reiser, Patrick; Friederich, Pascal; Agrawal, Ankit; Tiwary, Pratyush; Beyerle, Eric; Minch, Peter; Rhone, Trevor David; Takeuchi, Ichiro; Wexler, Robert B.; Mannodi-Kanakkithodi, Arun; Ertekin, Elif; Mishra, Avanish; Mathew, Nithin; Wood, Mitchell; Rohskopf, Andrew Dale; Hattrick-Simpers, Jason; Wang, Shih-Han; Achenie, Luke E. K.; Xin, Hongliang; Williams, Maureen; Biacchi, Adam J.; Tavazza, Francesca 分享 收藏
Review of low-cost self-driving laboratories in chemistry and materials science: the frugal twin concept Lo, Stanley; Baird, Sterling G.; Schrier, Joshua; Blaiszik, Ben; Carson, Nessa; Foster, Ian; Aguilar-Granda, Andres; Kalinin, Sergei V.; Maruyama, Benji; Politi, Maria; Tran, Helen; Sparks, Taylor D.; Aspuru-Guzik, Alan 分享 收藏
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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection Clyde, Austin; Liu, Xuefeng; Brettin, Thomas; Yoo, Hyunseung; Partin, Alexander; Babuji, Yadu; Blaiszik, Ben; Mohd-Yusof, Jamaludin; Merzky, Andre; Turilli, Matteo; Jha, Shantenu; Ramanathan, Arvind; Stevens, Rick 分享 收藏
What is missing in autonomous discovery: open challenges for the community 自主发现中缺少什么: 社区面临的开放挑战 Maffettone, Phillip M.; Friederich, Pascal; Baird, Sterling G.; Blaiszik, Ben; Brown, Keith A.; Campbell, Stuart I.; Cohen, Orion A.; Davis, Rebecca L.; Foster, Ian T.; Haghmoradi, Navid; Hereld, Mark; Joress, Howie; Jung, Nicole; Kwon, Ha-Kyung; Pizzuto, Gabriella; Rintamaki, Jacob; Steinmann, Casper; Torresi, Luca; Sun, Shijing 分享 收藏
Towards a modular architecture for science factories Vescovi, Rafael; Ginsburg, Tobias; Hippe, Kyle; Ozgulbas, Doga; Stone, Casey; Stroka, Abraham; Butler, Rory; Blaiszik, Ben; Brettin, Tom; Chard, Kyle; Hereld, Mark; Ramanathan, Arvind; Stevens, Rick; Vriza, Aikaterini; Xu, Jie; Zhang, Qingteng; Foster, Ian 分享 收藏
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14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon Jablonka, Kevin Maik; Ai, Qianxiang; Al-Feghali, Alexander; Badhwar, Shruti; Bocarsly, Joshua D.; Bran, Andres M.; Bringuier, Stefan; Brinson, L. Catherine; Choudhary, Kamal; Circi, Defne; Cox, Sam; de Jong, Wibe A.; Evans, Matthew L.; Gastellu, Nicolas; Genzling, Jerome; Gil, Maria Victoria; Gupta, Ankur K.; Hong, Zhi; Imran, Alishba; Kruschwitz, Sabine; Labarre, Anne; Lala, Jakub; Liu, Tao; Ma, Steven; Majumdar, Sauradeep; Merz, Garrett W.; Moitessier, Nicolas; Moubarak, Elias; Mourino, Beatriz; Pelkie, Brenden; Pieler, Michael; Ramos, Mayk Caldas; Rankovic, Bojana; Rodriques, Samuel G.; Sanders, Jacob N.; Schwaller, Philippe; Schwarting, Marcus; Shi, Jiale; Smit, Berend; Smith, Ben E.; Van Herck, Joren; Voelker, Christoph; Ward, Logan; Warren, Sean; Weiser, Benjamin; Zhang, Sylvester; Zhang, Xiaoqi; Zia, Ghezal Ahmad; Scourtas, Aristana; Schmidt, K. J.; Foster, Ian; White, Andrew D.; Blaiszik, Ben 分享 收藏
funcX: Federated Function as a Service for Science Li, Zhuozhao; Chard, Ryan; Babuji, Yadu; Galewsky, Ben; Skluzacek, Tyler; Nagaitsev, Kirill; Woodard, Anna; Blaiszik, Ben; Bryan, Josh; Katz, Daniel S.; Foster, Ian; Chard, Kyle 分享 收藏
Linking scientific instruments and computation: Patterns, technologies, and experiences Vescovi, Rafael; Chard, Ryan; Saint, Nickolaus D.; Blaiszik, Ben; Pruyne, Jim; Bicer, Tekin; Lavens, Alex; Liu, Zhengchun; Papka, Michael E.; Narayanan, Suresh; Schwarz, Nicholas; Chard, Kyle; Foster, Ian T. 分享 收藏
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In silico active learning for small molecule properties Schneider, Ludwig; Schwarting, Marcus; Mysona, Joshua; Liang, Heyi; Han, Ming; Rauscher, Phillip M.; Ting, Jeffrey M.; Venkatram, Shruti; Ross, Richard B.; Schmidt, K. J.; Blaiszik, Ben; Foster, Ian; de Pablo, Juan J. 分享 收藏
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor 一种SARS-CoV-2主要蛋白酶非共价抑制剂的高通量虚拟筛选与验证 Clyde, Austin; Galanie, Stephanie; Kneller, Daniel W.; Ma, Heng; Babuji, Yadu; Blaiszik, Ben; Brace, Alexander; Brettin, Thomas; Chard, Kyle; Chard, Ryan; Coates, Leighton; Foster, Ian; Hauner, Darin; Kertesz, Vilmos; Kumar, Neeraj; Lee, Hyungro; Li, Zhuozhao; Merzky, Andre; Schmidt, Jurgen G.; Tan, Li; Titov, Mikhail; Trifan, Anda; Turilli, Matteo; Van Dam, Hubertus; Chennubhotla, Srinivas C.; Jha, Shantenu; Kovalevsky, Andrey; Ramanathan, Arvind; Head, Martha S.; Stevens, Rick 分享 收藏
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