Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the similarity amongst inactive molecules as well as active. We investigated seven widely-used benchmarks for virtual screening and classification, and show that the amount of AVE bias strongly correlates with the performance of ligand-based predictive methods irrespective of the predicted property, chemical fingerprint, similarity measure, or previously-applied unbiasing techniques. Therefore, it may be that the previously-reported performance of most ligand-based methods can be explained by overfitting to benchmarks rather than good prospective accuracy

Virtual Reality Interactive Learning Environment

Open Building Manufacturing (ManuBuild) aims to promote the European construction industry beyond the state of the art. However, this requires the different stakeholders to be well informed of what ‘Open Building Manufacturing’ actually entails with respect to understanding the underlying concepts, benefits and risks. This is further challenged by the ‘traditional ways of learning’ which have been predominantly criticised for being entrenched in theories with little or no emphasis on practical issues. Experiential learning has long been suggested to overcome the problems associated with the traditional ways of learning. In this respect, it has the dual benefit of appealing to adult learner's experience base, as well as increasing the likelihood of performance change through training. On-the-job-training (OJT) is usually sought to enable ‘experiential’ learning; and it is argued to be particularly effective in complex tasks, where a great deal of independence is granted to the task performer. However, OJT has been criticised for being expensive, limited, and devoid of the actual training context. Consequently, in order to address the problems encountered with OJT, virtual reality (VR) solutions have been proposed to provide a risk free environment for learning without the ‘do-or-die’ consequences often faced on real construction projects. Since ManuBuild aims to promote the EU construction industry beyond the state of the art; training and education therefore needs also to go beyond the state of the art in order to meet future industry needs and expectations. Hence, a VR interactive learning environment was suggested for Open Building Manufacturing training to allow experiential learning to take place in a risk free environment, and consequently overcome the problems associated with OJT. This chapter discusses the development, testing, and validation of this prototype

The changing perception in the artefacts used in the design practice through BIM adoption

When CAD (Computer Aided Design) was generally adopted in the early 1990’s, the hand drawn process was replaced with the CAD drawing but the nature of the artefacts / deliverables and the exchanges of information between disciplines remained fundamentally the same. The deliverables remained 2D representations of 3D forms and Specifications and Bill of Quantities. However, the building industry is under great pressure to provide value for money, sustainable design and construction. This has propelled the adoption of Building Information Modelling (BIM). BIM is a foundational tool for a team based lean design approach. It can enable the intelligent interrogation of design; provide a quicker and cheaper design production; better co-ordination of documentation; more effective change control; less repetition of processes; a better quality constructed product; and improved communication both for the architectural practice and across the supply chain. As BIM enables a new of working methodology, it entails the change in perceiving artefacts used and deliverables produced in the design and construction stages. In other words, defining what the informational issues are, who does what and who is responsible for what and the level of detail required at each stage in design and construction is critically important to adopt and implement BIM in the construction sector. This paper presents the key findings through the action research methodology about the change in the nature of artefacts and deliverables resulting from the BIM adoption in the KTP (Knowledge Transfer Partnership) project undertaken by the University of Salford and John McCall Architects

Simulated Clinical Trias: some design issues

Simulation is widely used to investigate real-world systems in a large number of fields, including clinical trials for drug development, since real trials are costly, frequently fail and may lead to serious side effects. This paper is a survey of the statistical issues arising in these simulated trials. We illustrate the broad applicability of this investigation tool by means of examples selected from the literature. We discuss the aims and the peculiarities of the simulation models used in this context, including a brief mention of the use of metamodels. Of special interest is the topic of the design of the virtual experiments, stressing similarities and differences with the design of real life trials. Since it is important for a computerized model to possess a satisfactory range of accuracy consistent with its intended application, real data provided by physical experiments are used to confirm the simulator : we illustrate validating techniques through a number of examples. We end the paper with some challenging questions on the scientificity, ethics and effectiveness of simulation in the clinical research, and the interesting research problem of how to integrate simulated and physical experiments in a clinical context.Simulation models; pharmacokinetics; pharmacodynamics; model validation; experimental design, ethics. Modelli di simulazione; farmacocinetica; farmacodinamica; validazione; disegno degli esperimenti; etica.