Active learning of compounds activity : towards scientifically sound simulation of drug candidates identification

Abstract. Virtual screening is one of the vital elements of modern drug design process. It is aimed at identification of potential drug candidates out of large datasets of chemical compounds. Many machine learning (ML) methods have been proposed to improve the efficiency and accuracy of this procedure with Support Vector Machines belonging to the group of the most popular ones. Most commonly, performance in this task is evaluated in an offline manner, where model is tested after training on randomly chosen subset of data. This is in stark contrast to the practice of drug candidate selection, where researcher iteratively chooses batches of next compounds to test. This paper proposes to frame this problem as an active learning process, where we search for new drug candidates through exploration of the compounds space simultaneously with the exploitation of current knowledge. We introduce the proof of concept of the simulation and evaluation of such pipeline, together with novel solutions based on mixing clustering and greedy k-batch active learning strategy

Using Natural Language as Knowledge Representation in an Intelligent Tutoring System

Knowledge used in an intelligent tutoring system to teach students is usually acquired from authors who are experts in the domain. A problem is that they cannot directly add and update knowledge if they don’t learn formal language used in the system. Using natural language to represent knowledge can allow authors to update knowledge easily. This thesis presents a new approach to use unconstrained natural language as knowledge representation for a physics tutoring system so that non-programmers can add knowledge without learning a new knowledge representation. This approach allows domain experts to add not only problem statements, but also background knowledge such as commonsense and domain knowledge including principles in natural language. Rather than translating into a formal language, natural language representation is directly used in inference so that domain experts can understand the internal process, detect knowledge bugs, and revise the knowledgebase easily. In authoring task studies with the new system based on this approach, it was shown that the size of added knowledge was small enough for a domain expert to add, and converged to near zero as more problems were added in one mental model test. After entering the no-new-knowledge state in the test, 5 out of 13 problems (38 percent) were automatically solved by the system without adding new knowledge

Particles and fields in fluid turbulence

The understanding of fluid turbulence has considerably progressed in recent years. The application of the methods of statistical mechanics to the description of the motion of fluid particles, i.e. to the Lagrangian dynamics, has led to a new quantitative theory of intermittency in turbulent transport. The first analytical description of anomalous scaling laws in turbulence has been obtained. The underlying physical mechanism reveals the role of statistical integrals of motion in non-equilibrium systems. For turbulent transport, the statistical conservation laws are hidden in the evolution of groups of fluid particles and arise from the competition between the expansion of a group and the change of its geometry. By breaking the scale-invariance symmetry, the statistically conserved quantities lead to the observed anomalous scaling of transported fields. Lagrangian methods also shed new light on some practical issues, such as mixing and turbulent magnetic dynamo.Comment: 165 pages, review article for Rev. Mod. Phy

Environmental modeling and recognition for an autonomous land vehicle

An architecture for object modeling and recognition for an autonomous land vehicle is presented. Examples of objects of interest include terrain features, fields, roads, horizon features, trees, etc. The architecture is organized around a set of data bases for generic object models and perceptual structures, temporary memory for the instantiation of object and relational hypotheses, and a long term memory for storing stable hypotheses that are affixed to the terrain representation. Multiple inference processes operate over these databases. Researchers describe these particular components: the perceptual structure database, the grouping processes that operate over this, schemas, and the long term terrain database. A processing example that matches predictions from the long term terrain model to imagery, extracts significant perceptual structures for consideration as potential landmarks, and extracts a relational structure to update the long term terrain database is given

A Transformative Concept: From Data Being Passive Objects to Data Being Active Subjects

The exploitation of potential societal benefits of Earth observations is hampered by users having to engage in often tedious processes to discover data and extract information and knowledge. A concept is introduced for a transition from the current perception of data as passive objects (DPO) to a new perception of data as active subjects (DAS). This transition would greatly increase data usage and exploitation, and support the extraction of knowledge from data products. Enabling the data subjects to actively reach out to potential users would revolutionize data dissemination and sharing and facilitate collaboration in user communities. The three core elements of the transformative DAS concept are: (1) intelligent semantic data agents (ISDAs) that have the capabilities to communicate with their human and digital environment. Each ISDA provides a voice to the data product it represents. It has comprehensive knowledge of the represented product including quality, uncertainties, access conditions, previous uses, user feedbacks, etc., and it can engage in transactions with users. (2) A knowledge base that constructs extensive graphs presenting a comprehensive picture of communities of people, applications, models, tools, and resources and provides tools for the analysis of these graphs. (3) An interaction platform that links the ISDAs to the human environment and facilitates transaction including discovery of products, access to products and derived knowledge, modifications and use of products, and the exchange of feedback on the usage. This platform documents the transactions in a secure way maintaining full provenance

Association Mechanisms and the Intentionality of the Mental

This paper is an explanation of how the intentionality of perception is due to specific associations of sensations. It describes the intentionality of the mental and the problem that intentionality poses for accounts of the mind. The concept of direction of fit or fulfillment of the act is central to this description. An amalgamation of various recent interpretations of intentionality into a unified theory is presented along with an account of why even such a unified theory fails to account for direction of fit. The direction of fit of perceptual intentionality is then elucidated as a function of patterns of association of sensations. Objections to this associational manner of conceiving of intentionality are responded to and evidence in support of the overall conception is provided. The paper concludes with a brief explanation of how this characterization of direction of fit applies to other domains of mental activity that exhibit intentionality

An examination of the relations between rotor vibratory loads and airframe vibrations

Harmonic rotor hub loads and airframe interactions in steady flight are reviewed, with regard to the objective of achieving lower airframe vibration by modifying blade root loads. Flight test and wind tunnel data are reviewed, along with sample fuselage response data. Trends which could provide a generalized approach to the above objective are found to be very limited. Recent analytical and corresponding experimental blade tuning modifications are reviewed and compared. Rotor vibratory load modification and substantial vibration changes were achieved over a wide range of rotor operating conditions

Framing the Facebook Oversight Board: Rough Justice in the Wild Web?

L'articolo analizza la struttura del Facebook Oversight Board e i problemi connessi con la costituzione di giurisdizioni private, interne agli ISP, anche alla luce del DSA della U