Zobrazeno 1 - 10
of 13 846
pro vyhledávání: '"A Guzik"'
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of predictin
Externí odkaz:
http://arxiv.org/abs/2412.12540
Autor:
Cao, Shuxiang, Zhang, Zijian, Alghadeer, Mohammed, Fasciati, Simone D, Piscitelli, Michele, Bakr, Mustafa, Leek, Peter, Aspuru-Guzik, Alán
Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is often unst
Externí odkaz:
http://arxiv.org/abs/2412.07978
Autor:
Motlagh, Danial, Lang, Robert A., Campos-Gonzalez-Angulo, Jorge A., Zeng, Tao, Aspuru-Guzik, Alan, Arrazola, Juan Miguel
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for classical methods
Externí odkaz:
http://arxiv.org/abs/2411.13669
Autor:
Alexeev, Yuri, Farag, Marwa H., Patti, Taylor L., Wolf, Mark E., Ares, Natalia, Aspuru-Guzik, Alán, Benjamin, Simon C., Cai, Zhenyu, Chandani, Zohim, Fedele, Federico, Harrigan, Nicholas, Kim, Jin-Sung, Kyoseva, Elica, Lietz, Justin G., Lubowe, Tom, McCaskey, Alexander, Melko, Roger G., Nakaji, Kouhei, Peruzzo, Alberto, Stanwyck, Sam, Tubman, Norm M., Wang, Hanrui, Costa, Timothy
Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extends to technical challenges within science and engineering, including th
Externí odkaz:
http://arxiv.org/abs/2411.09131
Deneb, the prototype alpha Cygni variable, is a blue-white supergiant that shows irregular variability with quasi-period around 12 days in brightness and radial velocity. Abt et al. (2023) found that larger amplitude 12-day variations appear to resum
Externí odkaz:
http://arxiv.org/abs/2410.23985
Autor:
Schleich, Philipp, Skreta, Marta, Kristensen, Lasse B., Vargas-Hernández, Rodrigo A., Aspuru-Guzik, Alán
The feasibility of variational quantum algorithms, the most popular correspondent of neural networks on noisy, near-term quantum hardware, is highly impacted by the circuit depth of the involved parametrized quantum circuits (PQCs). Higher depth incr
Externí odkaz:
http://arxiv.org/abs/2410.23940
Deneb (alpha Cygni) is a bright (V magnitude 1.25) blue-white supergiant (spectral type A2 Ia) which shows variability in both radial velocity and photometric measurements. H. Abt reviewed radial velocity measurements by Paddock (1935) using the Lick
Externí odkaz:
http://arxiv.org/abs/2410.23936
Bayesian optimization (BO) has become an indispensable tool for autonomous decision-making across diverse applications from autonomous vehicle control to accelerated drug and materials discovery. With the growing interest in self-driving laboratories
Externí odkaz:
http://arxiv.org/abs/2410.09290
Autor:
Du, Yuanqi, Plainer, Michael, Brekelmans, Rob, Duan, Chenru, Noé, Frank, Gomes, Carla P., Aspuru-Guzik, Alán, Neklyudov, Kirill
Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of intere
Externí odkaz:
http://arxiv.org/abs/2410.07974
In machine learning datasets with symmetries, the paradigm for backward compatibility with symmetry-breaking has been to relax equivariant architectural constraints, engineering extra weights to differentiate symmetries of interest. However, this pro
Externí odkaz:
http://arxiv.org/abs/2410.03989