scholarly journals NeuralTPL: a deep learning approach for efficient reaction space exploration

2021 ◽  
Author(s):  
Yue Wan ◽  
Xin Li ◽  
Xiaorui Wang ◽  
Xiaojun Yao ◽  
Benben Liao ◽  
...  
Keyword(s):  
Deep Learning ◽  
Chemical Space ◽  
Space Exploration ◽  
High Expectations ◽  
Reaction Space ◽  
The Core ◽  
The Past ◽  
Synthesis Planning ◽  
Generative Approach ◽  
Core Reaction

Computer-aided synthesis planning (CASP) has been helping chemists to synthesize novel molecules at an accelerated pace. The recent integration of deep learning with CASP has opened up new avenues for digitizing and exploring the vastly unknown chemical space, and has led to high expectations for fully automated synthesis plannings using machine-discovered novel reactions in the "future". Despite many progresses in the past few years, most deep-learning methods only focus on improving few aspects of CASP (e.g., top-k accuracy). In this work, we target specifically the efficiency of reaction space exploration and its impact on CASP. We propose NeuralTPL, a template-oriented generative approach, that performs impressively across a range of evaluation metrics including chemical validity, diversity, and novelty for various tasks in CASP. In addition, our Transformer-based model bears the potential to learn the core reaction transformation as it can efficiently explore the reaction space. We then perform several experiments and conduct a thorough analysis regarding the three metrics and demonstrate its chemical value for improving the existing deep-learning-driven CASP algorithms.

scholarly journals NeuralTPL: a deep learning approach for efficient reaction space exploration

2021 ◽  
Author(s):  
Yue Wan ◽  
Xin Li ◽  
Xiaorui Wang ◽  
Chang-Yu Hsieh ◽  
Ben Liao ◽  
...  
Keyword(s):  
Deep Learning ◽  
Chemical Space ◽  
Space Exploration ◽  
High Expectations ◽  
Reaction Space ◽  
The Core ◽  
The Past ◽  
Synthesis Planning ◽  
Generative Approach ◽  
Core Reaction

Abstract Computer-aided synthesis planning (CASP) has been helping chemists to synthesize novel molecules at an accelerated pace. The recent integration of deep learning with CASP has opened up new avenues for digitizing and exploring the vastly unknown chemical space, and has led to high expectations for fully automated synthesis plannings using machine-discovered novel reactions in the "future". Despite many progresses in the past few years, most deep-learning methods only focus on improving few aspects of CASP (e.g., top-k accuracy). In this work, we target specifically the efficiency of reaction space exploration and its impact on CASP. We propose NeuralTPL, a template-oriented generative approach, that performs impressively across a range of evaluation metrics including chemical validity, diversity, and novelty for various tasks in CASP. In addition, our Transformer-based model bears the potential to learn the core reaction transformation as it can efficiently explore the reaction space. We then perform several experiments and conduct a thorough analysis regarding the three metrics and demonstrate its chemical value for improving the existing deep-learning-driven CASP algorithms.

Soziale Disziplinierung im flexiblen Kapitalismus

2004 ◽  
Vol 34 (136) ◽  
pp. 339-356
Author(s):  
Tobias Wölfle ◽  
Oliver Schöller
Keyword(s):  
Social Welfare ◽  
Second Step ◽  
Social Rights ◽  
Federal Law ◽  
Capitalist Development ◽  
The Core ◽  
The Past ◽  
The Impact ◽  
Municipal Level

Under the term “Hilfe zur Arbeit” (aid for work) the federal law of social welfare subsumes all kinds of labour disciplining instruments. First, the paper shows the historical connection of welfare and labour disciplining mechanisms in the context of different periods within capitalist development. In a second step, against the background of historical experiences, we will analyse the trends of “Hilfe zur Arbeit” during the past two decades. It will be shown that by the rise of unemployment, the impact of labour disciplining aspects of “Hilfe zur Arbeit” has increased both on the federal and on the municipal level. For this reason the leverage of the liberal paradigm would take place even in the core of social rights.

Adaptations of Time Travel Narratives in Japanese Multimedia: Nurturing Eudaimonia across Time and Space

2014 ◽  
Vol 7 (2) ◽  
pp. 136-151 ◽  
Author(s):  
Sung-Ae Lee
Keyword(s):  
Travel Narratives ◽  
Time Travel ◽  
Cultural Knowledge ◽  
Human Beings ◽  
The Core ◽  
The Past ◽  
Life Styles ◽  
Concern For Others ◽  
The Future ◽  
Live Action

To displace a character in time is to depict a character who becomes acutely conscious of his or her status as other, as she or he strives to comprehend and interact with a culture whose mentality is both familiar and different in obvious and subtle ways. Two main types of time travel pose a philosophical distinction between visiting the past with knowledge of the future and trying to inhabit the future with past cultural knowledge, but in either case the unpredictable impact a time traveller may have on another society is always a prominent theme. At the core of Japanese time travel narratives is a contrast between self-interested and eudaimonic life styles as these are reflected by the time traveller's activities. Eudaimonia is a ‘flourishing life’, a life focused on what is valuable for human beings and the grounding of that value in altruistic concern for others. In a study of multimodal narratives belonging to two sets – adaptations of Tsutsui Yasutaka's young adult novella The Girl Who Leapt Through Time and Yamazaki Mari's manga series Thermae Romae – this article examines how time travel narratives in anime and live action film affirm that eudaimonic living is always a core value to be nurtured.

PRACTICAL BASE OF FORMULATING RETRAINING PROGRAMS ON ETHNIC MINORITY AFFAIRS KNOWLEDGE FOR CADRES, CIVIL SERVANTS UP TO 2030

2018 ◽  
Author(s):  
Nguyen Van Dung ◽  
Giang Khac Binh
Keyword(s):  
Ethnic Minority ◽  
Training Program ◽  
Political System ◽  
Prime Minister ◽  
Training Programs ◽  
Civil Servants ◽  
The Political ◽  
Target Groups ◽  
The Core ◽  
The Past

As developing programs is the core in fostering knowledge on ethnic work for cadres and civil servants under Decision No. 402/QD-TTg dated 14/3/2016 of the Prime Minister, it is urgent to build training program on ethnic minority affairs for 04 target groups in the political system from central to local by 2020 with a vision to 2030. The article highlighted basic issues of practical basis to design training program of ethnic minority affairs in the past years; suggested solutions to build the training programs in integration and globalization period.

The concept of the flat earth in the holy scripture

2020 ◽  
Vol 1 (100) ◽  
pp. 77-82
Author(s):  
V.P. Kultenko ◽  
◽  
K.M. Mamchur ◽  
Keyword(s):  
Old Testament ◽  
Space Exploration ◽  
Practical Experience ◽  
Modern World ◽  
Cultural Experience ◽  
Religious Texts ◽  
Sacred Texts ◽  
The Past

The article deals with the concept of flat Earth. There has a adherents and defenders in the modern world, despite the solid age of heliocentric teaching. Flat Earth apologists point out, that the evidence in favor of the scientific heliocentric theory is held on confidence. People should trust the testimony of astronauts, space exploration data, and more. However, the vast majority of people cannot verify this data from their own practical experience. If science is a criterion for truth, then the heliocentric concepts and flat Earth are far removed from this criterion. Moreover, in the cultural experience of the past we can find arguments in favor of the concept of a flat Earth. These testimonies are contained, in particular, in the Old Testament Bible, the sacred texts of Christianity and Judaism. The mythological and religious texts of other nations and cultures also refer to the idea of a flat Earth.

The Nature of Degrowth: Theorising the Core of Nature for the Degrowth Movement

2020 ◽  
Author(s):  
Pasi Heikkurinen
Keyword(s):  
Human Nature ◽  
Culturally Sensitive ◽  
Theory And Practice ◽  
The Core ◽  
The Past ◽  
The Future ◽  
Radical Reduction ◽  
Nature Experience ◽  
Matter Energy

This article investigates human–nature relations in the light of the recent call for degrowth, a radical reduction of matter–energy throughput in over-producing and over-consuming cultures. It outlines a culturally sensitive response to a (conceived) paradox where humans embedded in nature experience alienation and estrangement from it. The article finds that if nature has a core, then the experienced distance makes sense. To describe the core of nature, three temporal lenses are employed: the core of nature as ‘the past’, ‘the future’, and ‘the present’. It is proposed that while the degrowth movement should be inclusive of temporal perspectives, the lens of the present should be emphasised to balance out the prevailing romanticism and futurism in the theory and practice of degrowth.

Acid ceramidase, a double-edged sword in cancer aggression: A minireview

2020 ◽  
Vol 20 ◽  
Author(s):  
Helen Shiphrah Vethakanraj ◽  
Niveditha Chandrasekaran ◽  
Ashok Kumar Sekar
Keyword(s):  
Cell Fate ◽  
Cancer Progression ◽  
Potential Role ◽  
Tumour Progression ◽  
Acid Ceramidase ◽  
The Core ◽  
The Past ◽  
Sphingosine 1 Phosphate ◽  
Key Enzyme

: Acid ceramidase (AC), the key enzyme of the ceramide metabolic pathway hydrolyzes pro-apoptotic ceramide to sphingosine, which by the action of sphingosine-1-kinase is metabolized to mitogenic sphingosine-1-phosphate. The intracellular level of AC determines ceramide/sphingosine-1-phosphate rheostat which in turn decides the cell fate. The upregulated AC expression during cancerous condition acts as a “double-edged sword” by converting pro-apoptotic ceramide to anti-apoptotic sphingosine-1-phosphate, wherein on one end, the level of ceramide is decreased and on the other end, the level of sphingosine-1-phosphate is increased, thus altogether aggravating the cancer progression. In addition, cancer cells with upregulated AC expression exhibited increased cell proliferation, metastasis, chemoresistance, radioresistance and numerous strategies were developed in the past to effectively target the enzyme. Gene silencing and pharmacological inhibition of AC sensitized the resistant cells to chemo/radiotherapy thereby promoting cell death. The core objective of this review is to explore AC mediated tumour progression and the potential role of AC inhibitors in various cancer cell lines/models.

scholarly journals Deep Learning Model Comparison for Vision-Based Classification of Full/Empty-Load Trucks in Earthmoving Operations

2019 ◽  
Vol 9 (22) ◽  
pp. 4871 ◽  
Author(s):  
Quan Liu ◽  
Chen Feng ◽  
Zida Song ◽  
Joseph Louis ◽  
Jian Zhou
Keyword(s):  
Deep Learning ◽  
Model Comparison ◽  
Surveillance Systems ◽  
Comparison Study ◽  
Learning Models ◽  
The Core ◽  
Dump Trucks ◽  
Deep Learning Model ◽  
Contact Field

Earthmoving is an integral civil engineering operation of significance, and tracking its productivity requires the statistics of loads moved by dump trucks. Since current truck loads’ statistics methods are laborious, costly, and limited in application, this paper presents the framework of a novel, automated, non-contact field earthmoving quantity statistics (FEQS) for projects with large earthmoving demands that use uniform and uncovered trucks. The proposed FEQS framework utilizes field surveillance systems and adopts vision-based deep learning for full/empty-load truck classification as the core work. Since convolutional neural network (CNN) and its transfer learning (TL) forms are popular vision-based deep learning models and numerous in type, a comparison study is conducted to test the framework’s core work feasibility and evaluate the performance of different deep learning models in implementation. The comparison study involved 12 CNN or CNN-TL models in full/empty-load truck classification, and the results revealed that while several provided satisfactory performance, the VGG16-FineTune provided the optimal performance. This proved the core work feasibility of the proposed FEQS framework. Further discussion provides model choice suggestions that CNN-TL models are more feasible than CNN prototypes, and models that adopt different TL methods have advantages in either working accuracy or speed for different tasks.

Artificial Intelligence and Human Rights: Four Realms of Discussion: Summary of Remarks

2020 ◽  
Vol 114 ◽  
pp. 242-245
Author(s):  
Jootaek Lee
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Decision Making ◽  
Deep Learning ◽  
Language Processing ◽  
Human Reasoning ◽  
The Past ◽  
Making Choices ◽  
Data Capturing ◽  
Intensive Procedures

The term, Artificial Intelligence (AI), has changed since it was first coined by John MacCarthy in 1956. AI, believed to have been created with Kurt Gödel's unprovable computational statements in 1931, is now called deep learning or machine learning. AI is defined as a computer machine with the ability to make predictions about the future and solve complex tasks, using algorithms. The AI algorithms are enhanced and become effective with big data capturing the present and the past while still necessarily reflecting human biases into models and equations. AI is also capable of making choices like humans, mirroring human reasoning. AI can help robots to efficiently repeat the same labor intensive procedures in factories and can analyze historic and present data efficiently through deep learning, natural language processing, and anomaly detection. Thus, AI covers a spectrum of augmented intelligence relating to prediction, autonomous intelligence relating to decision making, automated intelligence for labor robots, and assisted intelligence for data analysis.

The ICRC Library goes digital

2020 ◽  
pp. 1-2
Keyword(s):  
International Committee ◽  
Red Cross ◽  
International Humanitarian Law ◽  
Humanitarian Law ◽  
Reference Library ◽  
Parallel Development ◽  
Humanitarian Action ◽  
The Core ◽  
The Past

The ICRC Library is home to unique collections retracing the parallel development of humanitarian action and law during the past 150+ years. With the core of these collections now digitized, this reference library on international humanitarian law (IHL) and the International Committee of the Red Cross (ICRC) is a resource available to all, anytime, anywhere.

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