Facilitating the application of machine learning (ML) to materials science problems requires enhancing the data ecosystem to enable discovery and collection of data from many sources, automated dissemination of new data across the ecosystem, and the connecting of data with materials-specific ML models. Here, we present two projects, the Materials Data Facility (MDF) and the Data and Learning Hub for Science (DLHub), that address these needs. We use examples to show how MDF and DLHub capabilities can be leveraged to link data with ML models and how users can access those capabilities through web and programmatic interfaces.

Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the trade-off between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of organic molecules. Our resulting models learn the difference between low-fidelity, B3LYP, and high-accuracy, G4MP2, atomization energies and predict the G4MP2 atomization energy to 0.005 eV (mean absolute error) for molecules with less than nine heavy atoms (training set of 117,232 entries, test set 13,026) and 0.012 eV for a small set of 66 molecules with between 10 and 14 heavy atoms. Our two best models, which have different accuracy/speed trade-offs, enable the efficient prediction of G4MP2-level energies for large molecules and are available through a simple web interface.

Ongoing, rapid innovations in fields ranging from microelectronics, aerospace, and automotive to defense, energy, and health demand new advanced materials at even greater rates and lower costs. Traditional materials R&D methods offer few paths to achieve both outcomes simultaneously. Materials informatics, while a nascent field, offers such a promise through screening, growing databases of materials for new applications, learning new relationships from existing data resources, and building fast predictive models. We highlight key materials informatics successes from the atomic-scale modeling community, and discuss the ecosystem of open data, software, services, and infrastructure that have led to broad adoption of materials informatics approaches. We then examine emerging opportunities for informatics in materials science and describe an ideal data ecosystem capable of supporting similar widespread adoption of materials informatics, which we believe will enable the faster design of materials.

Diet is associated with the development of CHD. The incidence of CHD is lower in southern European countries than in northern European countries and it has been proposed that this difference may be a result of diet. The traditional Mediterranean diet emphasises a high intake of fruits, vegetables, bread, other forms of cereals, potatoes, beans, nuts and seeds. It includes olive oil as a major fat source and dairy products, fish and poultry are consumed in low to moderate amounts. Many observational studies have shown that the Mediterranean diet is associated with reduced risk of CHD, and this result has been confirmed by meta-analysis, while a single randomised controlled trial, the Lyon Diet Heart study, has shown a reduction in CHD risk in subjects following the Mediterranean diet in the secondary prevention setting. However, it is uncertain whether the benefits of the Mediterranean diet are transferable to other non-Mediterranean populations and whether the effects of the Mediterranean diet will still be feasible in light of the changes in pharmacological therapy seen in patients with CHD since the Lyon Diet Heart study was conducted. Further randomised controlled trials are required and if the risk-reducing effect is confirmed then the best methods to effectively deliver this public health message worldwide need to be considered.

Vitamin D has been known to play a key role in calcium homeostasis and bone health for almost a century. Its main current clinical use is as an agent to prevent osteomalacia and reduce fragility fractures in older people. Vitamin D may however play a wider physiological role, with effects on cancer prevention, cardiovascular health and immune function. This review article will outline the physiological role of vitamin D, the disease processes that have been associated with insufficiency and examine whether vitamin D supplementation can ameliorate these disease processes in older people.

In this paper I seek to address the question of the interpretation and translation of the Proslogion and to understand why the text of this major work is repeatedly mistranslated. Having identified the various strands in the interpretative tradition and taken as my paradigm case an analysis of a passage from Proslogion, 4, I suggest that the reason for the errors to be found in the various attempts at translating this passage is to be found in the fact that the translators are influenced by the interpretative tradition and translate in accordance with it, even when this leads to ‘obvious’ mistranslation. I ask whether there can be a definitive interpretation and translation of the Proslogion, and answer this question in the negative, primarily because important elements of Anselm's thought are not available to us. Nevertheless, I suggest that it is possible to avoid errors of interpretation and translation by remaining within the constraints of the text. Finally, I attempt to lay some ground rules for those readers who are interested in an accurate reading of the Proslogion.

John Macquarrie has written of John Henry Newman that “in emphasizing conscience, he is thinking along the same lines” as theologians such as Karl Rahner, “who have claimed that the human being has the capacity for transcendence towards God”. The purpose of this paper is to investigate this claim, with specific reference to the similarities that exist in Newman and Rahner in their respective treatments of the ‘way to faith’. I shall show how the role of mystagogy as a way to faith in Rahner can help us understand the role of conscience as a way to faith in Newman. In particular, I shall address the issue of Newman’s proof of God from conscience, and how its effectiveness is dependent on its not being regarded as a proof of God in the sense of the traditional proofs. Finally, having responded to some Wittgensteinian objections to the apparently grandiose claims of Newman and Rahner, I shall show how a passage in Wittgenstein’s On Certainty can help us understand the pastoral effectiveness of the Rahnerian and Newmanian ways to faith, and shall suggest why Newman felt unable to publish the work he planned on the argument from conscience.

It is beyond the scope of this short paper to compare the views of Newman and Anselm on faith and reason. Lengthy debate continues to surround our understanding of both. My purpose is to understand a comment of Newman’s concerning the interpretation of Anselm, and in so doing to address the possibility of agreement between the apparently disparate views we would expect Newman and Anselm to have concerning the particular question: is it possible to ‘convert’ by rational argument? To this end, I will (1) look at what little Newman had to say about Anselm, in the context of his views concerning the use of logic in matters of faith, (2) address the issue of the relation of Thomas and Anselm, as raised by Newman, (3) consider the role of the Fool (Psalm 14) and the notion of ‘natural words’ in shaping how Anselm thought about God, and (4) identify a degree of congruence between Anselm, Thomas and Newman.

What did Newman know of, think of, Anselm? There is little reference to Anselm’s intellectual work in Newman’s writings. Yet, Anselm has an important place in the development of Christian theology and understanding. Newman refers, in the Essay on the Development of Christian Doctrine, to the fact that Anselm is interpreted by Thomas, going on to say, “in no case do we begin with doubting that a comment disagrees with its text, when there is a prima facie congruity between them”. We might infer from this statement that Newman is happy to take his reading of Anselm from Thomas. However, in a letter addressed to Pope Leo XIII, in response to his encyclical on the philosophy of Thomas, Newman writes: