Machine learning the computational cost of quantum chemistry
نویسندگان
چکیده
منابع مشابه
Novel machine learning methods for computational chemistry
The experimental assessment of absorption, distribution, metabolism, excretion, toxicity and related physiochemical properties of small molecules is counted among the most timeand cost-intensive tasks in chemical research. Computational approaches, such as machine learning methods, represent an economic alternative to predict these properties, however, the limited accuracy and irregular error r...
متن کاملDeep learning for computational chemistry
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many...
متن کاملthe effects of integrating cooperative learning into vocabulary learning of elementary school students
the purpose of the research is to examine if integrating cooperative learning into vocabulary learning helps to increase word recognition of students in an elementary school in iran. it tries to investigate whether cooperative learning approach enables students to improve their language learning. this research used stad (students team achievement division) as a cooperative model in this study. ...
15 صفحه اولGetting started in computational quantum chemistry
In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chemical systems with a total number of atoms ...
متن کاملMethylene: a paradigm for computational quantum chemistry.
The year 1970 has been suggested as a starting date for the "third age of quantum chemistry," in which theory takes on not only qualitative but also quantitative value. In fact, each of the years 1960, 1970, 1972, and 1977 is of historical value in the unraveling of the structure and energetics of the CH(2) molecule, methylene. What took place for methylene, namely the establishment of credibil...
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: Machine Learning: Science and Technology
سال: 2020
ISSN: 2632-2153
DOI: 10.1088/2632-2153/ab6ac4