Zobrazeno 1 - 10
of 57 909
pro vyhledávání: '"A. Head"'
Intrinsically disordered proteins and regions are increasingly appreciated for their abundance in the proteome and the many functional roles they play in the cell. In this short review, we describe a variety of approaches used to obtain biological in
Externí odkaz:
http://arxiv.org/abs/2412.19875
Autor:
Tsanai, Maria, Head-Gordon, Teresa
We employ a multiscale computational approach to investigate the condensation process of the C-terminal low-complexity region of the Caprin1 protein as a function of increasing ATP concentration for three states: the initial mixed state, nanocondensa
Externí odkaz:
http://arxiv.org/abs/2412.14990
We use a sample of 11 $z\approx0.2-0.5$ ($z_{\text{med.}} = 0.36$) galaxy clusters from the Cluster Lensing And Supernovae survey with Hubble (CLASH) to analyse the angular dependence of satellite galaxy colour $(B-R)$ and passive galaxy fractions ($
Externí odkaz:
http://arxiv.org/abs/2412.07834
Autor:
Head, D. A.
Graph neural networks can accurately predict the chemical properties of many molecular systems, but their suitability for large, macromolecular assemblies such as gels is unknown. Here, graph neural networks were trained and optimised for two large-s
Externí odkaz:
http://arxiv.org/abs/2411.14159
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the time-integrator
Externí odkaz:
http://arxiv.org/abs/2411.07615
A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However to fully utilize the microdroplets for accelerating chemical reac
Externí odkaz:
http://arxiv.org/abs/2411.01587
Autor:
Wang, Yingze, Sun, Kunyang, Li, Jie, Guan, Xingyi, Zhang, Oufan, Bagni, Dorian, Head-Gordon, Teresa
Development of scoring functions (SFs) used to predict protein-ligand binding energies requires high-quality 3D structures and binding assay data, and often relies on the PDBBind dataset for training and testing their parameters. In this work we show
Externí odkaz:
http://arxiv.org/abs/2411.01223
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. W
Externí odkaz:
http://arxiv.org/abs/2410.08286
Autor:
Deitke, Matt, Clark, Christopher, Lee, Sangho, Tripathi, Rohun, Yang, Yue, Park, Jae Sung, Salehi, Mohammadreza, Muennighoff, Niklas, Lo, Kyle, Soldaini, Luca, Lu, Jiasen, Anderson, Taira, Bransom, Erin, Ehsani, Kiana, Ngo, Huong, Chen, YenSung, Patel, Ajay, Yatskar, Mark, Callison-Burch, Chris, Head, Andrew, Hendrix, Rose, Bastani, Favyen, VanderBilt, Eli, Lambert, Nathan, Chou, Yvonne, Chheda, Arnavi, Sparks, Jenna, Skjonsberg, Sam, Schmitz, Michael, Sarnat, Aaron, Bischoff, Byron, Walsh, Pete, Newell, Chris, Wolters, Piper, Gupta, Tanmay, Zeng, Kuo-Hao, Borchardt, Jon, Groeneveld, Dirk, Nam, Crystal, Lebrecht, Sophie, Wittlif, Caitlin, Schoenick, Carissa, Michel, Oscar, Krishna, Ranjay, Weihs, Luca, Smith, Noah A., Hajishirzi, Hannaneh, Girshick, Ross, Farhadi, Ali, Kembhavi, Aniruddha
Today's most advanced vision-language models (VLMs) remain proprietary. The strongest open-weight models rely heavily on synthetic data from proprietary VLMs to achieve good performance, effectively distilling these closed VLMs into open ones. As a r
Externí odkaz:
http://arxiv.org/abs/2409.17146
As AI-generated summaries proliferate, how can we help people understand the veracity of those summaries? In this short paper, we design a simple interaction primitive, traceable text, to support critical examination of generated summaries and the so
Externí odkaz:
http://arxiv.org/abs/2409.13099