Efficient prediction of reaction paths through molecular graph and reaction network analysis
نویسندگان
چکیده
منابع مشابه
Efficient Path Kernels for Reaction Function Prediction
Kernels for structured data are rapidly becoming an essential part of the machine learning toolbox. Graph kernels provide similarity measures for complex relational objects, such as molecules and enzymes. Graph kernels based on walks are popular due their fast computation but their predictive performance is often not satisfactory, while kernels based on subgraphs suffer from high computational ...
متن کاملDynamic reaction paths and rates through importance-sampled stochastic dynamics
We extend a previously developed method, based on Wagner’s stochastic formulation of importance sampling, to the calculation of reaction rates and to a simple quantitative description of finite-temperature, average dynamic paths. Only the initial and final states are required as input—no information on transition state~s! is necessary. We demonstrate the method for a single particle moving on t...
متن کاملanalysis of power in the network society
اندیشمندان و صاحب نظران علوم اجتماعی بر این باورند که مرحله تازه ای در تاریخ جوامع بشری اغاز شده است. ویژگیهای این جامعه نو را می توان پدیده هایی از جمله اقتصاد اطلاعاتی جهانی ، هندسه متغیر شبکه ای، فرهنگ مجاز واقعی ، توسعه حیرت انگیز فناوری های دیجیتال، خدمات پیوسته و نیز فشردگی زمان و مکان برشمرد. از سوی دیگر قدرت به عنوان موضوع اصلی علم سیاست جایگاه مهمی در روابط انسانی دارد، قدرت و بازتولید...
15 صفحه اولAutomated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics
Both the automated generation of reaction networks and the automated prediction of synthetic trees require, in one way or another, the definition of possible transformations a molecule can undergo. One way of doing this is by using reaction templates. In view of the expanding amount of known reactions, it has become more and more difficult to envision all possible transformations that could occ...
متن کاملSulfated Titania Nanoparticles: an Efficient Catalyst for the Synthesis of Polyhydroquinoline Derivatives through Hantzsch Multicomponent Reaction
Sulfated titania nanoparticles (SO42-/TiO2 NPs) were synthesized using titanium tetraisopropoxide (TTIP) by the sol-gel method. The structure and morphology of the prepared nanocatalyst was characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) and Brunauer–Emmett–Teller (BET) methods as well as Fourier transform infrared (FT-IR) and energy dispersive X-ray (EDX) spectr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Science
سال: 2018
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c7sc03628k