Scientific intuition inspired by machine learning-generated hypotheses

Machine learning with application to questions in the physical sciences has become a widely used tool, successfully applied to classification, regression and optimization tasks in many areas. Research focus mostly lies in improving the accuracy of the machine learning models in numerical predictions, while scientific understanding is still almost exclusively generated by human researchers analysing numerical results and drawing conclusions. In this work, we shift the focus on the insights and the knowledge obtained by the machine learning models themselves. In particular, we study how it can be extracted and used to inspire human scientists to increase their intuitions and understanding of natural systems. We apply gradient boosting in decision trees to extract human-interpretable insights from big data sets from chemistry and physics. In chemistry, we not only rediscover widely know rules of thumb but also find new interesting motifs that tell us how to control solubility and energy levels of organic molecules. At the same time, in quantum physics, we gain new understanding on experiments for quantum entanglement. The ability to go beyond numerics and to enter the realm of scientific insight and hypothesis generation opens the door to use machine learning to accelerate the discovery of conceptual understanding in some of the most challenging domains of science

The Resolved Asteroid Program - Size, shape, and pole of (52) Europa

With the adaptive optics (AO) system on the 10 m Keck-II telescope, we acquired a high quality set of 84 images at 14 epochs of asteroid (52) Europa on 2005 January 20. The epochs covered its rotation period and, by following its changing shape and orientation on the plane of sky, we obtained its triaxial ellipsoid dimensions and spin pole location. An independent determination from images at three epochs obtained in 2007 is in good agreement with these results. By combining these two data sets, along with a single epoch data set obtained in 2003, we have derived a global fit for (52) Europa of diameters (379x330x249) +/- (16x8x10) km, yielding a volume-equivalent spherical-diameter of 315 +/- 7 km, and a rotational pole within 7 deg of [RA; Dec] = [257,+12] in an Equatorial J2000 reference frame (ECJ2000: 255,+35). Using the average of all mass determinations available forEuropa, we derive a density of 1.5 +/- 0.4, typical of C-type asteroids. Comparing our images with the shape model of Michalowski et al. (A&A 416, 2004), derived from optical lightcurves, illustrates excellent agreement, although several edge features visible in the images are not rendered by the model. We therefore derived a complete 3-D description of Europa's shape using the KOALA algorithm by combining our imaging epochs with 4 stellar occultations and 49 lightcurves. We use this 3-D shape model to assess these departures from ellipsoidal shape. Flat facets (possible giant craters) appear to be less distinct on (52) Europa than on other C-types that have been imaged in detail. We show that fewer giant craters, or smaller craters, is consistent with its expected impact history. Overall, asteroid (52) Europa is still well modeled as a smooth triaxial ellipsoid with dimensions constrained by observations obtained over several apparitions.Comment: Accepted for publication in Icaru

External-field-induced tricritical point in a fluctuation-driven nematic-smectic-A transition

We study theoretically the effect of an external field on the nematic-smectic-A (NA) transition close to the tricritical point, where fluctuation effects govern the qualitative behavior of the transition. An external field suppresses nematic director fluctuations, by making them massive. For a fluctuation-driven first-order transition, we show that an external field can drive the transition second-order. In an appropriate liquid crystal system, we predict the required magnetic field to be of order 10 T. The equivalent electric field is of order $1 V/\mu m$.Comment: revtex, 4 pages, 1 figure; revised version, some equations have been modifie

Shape modeling technique KOALA validated by ESA Rosetta at (21) Lutetia

We present a comparison of our results from ground-based observations of asteroid (21) Lutetia with imaging data acquired during the flyby of the asteroid by the ESA Rosetta mission. This flyby provided a unique opportunity to evaluate and calibrate our method of determination of size, 3-D shape, and spin of an asteroid from ground-based observations. We present our 3-D shape-modeling technique KOALA which is based on multi-dataset inversion. We compare the results we obtained with KOALA, prior to the flyby, on asteroid (21) Lutetia with the high-spatial resolution images of the asteroid taken with the OSIRIS camera on-board the ESA Rosetta spacecraft, during its encounter with Lutetia. The spin axis determined with KOALA was found to be accurate to within two degrees, while the KOALA diameter determinations were within 2% of the Rosetta-derived values. The 3-D shape of the KOALA model is also confirmed by the spectacular visual agreement between both 3-D shape models (KOALA pre- and OSIRIS post-flyby). We found a typical deviation of only 2 km at local scales between the profiles from KOALA predictions and OSIRIS images, resulting in a volume uncertainty provided by KOALA better than 10%. Radiometric techniques for the interpretation of thermal infrared data also benefit greatly from the KOALA shape model: the absolute size and geometric albedo can be derived with high accuracy, and thermal properties, for example the thermal inertia, can be determined unambiguously. We consider this to be a validation of the KOALA method. Because space exploration will remain limited to only a few objects, KOALA stands as a powerful technique to study a much larger set of small bodies using Earth-based observations.Comment: 15 pages, 8 figures, 2 tables, accepted for publication in P&S

Near-Infrared Mapping and Physical Properties of the Dwarf-Planet Ceres

We study the physical characteristics (shape, dimensions, spin axis direction, albedo maps, mineralogy) of the dwarf-planet Ceres based on high-angular resolution near-infrared observations. We analyze adaptive optics J/H/K imaging observations of Ceres performed at Keck II Observatory in September 2002 with an equivalent spatial resolution of ~50 km. The spectral behavior of the main geological features present on Ceres is compared with laboratory samples. Ceres' shape can be described by an oblate spheroid (a = b = 479.7 +/- 2.3 km, c = 444.4 +/- 2.1 km) with EQJ2000.0 spin vector coordinates RA = 288 +/- 5 deg. and DEC = +66 +/- 5 deg. Ceres sidereal period is measured to be 9.0741 +/- 0.0001 h. We image surface features with diameters in the 50-180 km range and an albedo contrast of ~6% with respect to the average Ceres albedo. The spectral behavior of the brightest regions on Ceres is consistent with phyllosilicates and carbonate compounds. Darker isolated regions could be related to the presence of frost.Comment: 11 pages, 8 Postscript figures, Accepted for publication in A&

The triaxial ellipsoid dimensions, rotational pole, and bulk density of ESA Rosetta target asteroid (21) Lutetia

We seek the best size estimates of the asteroid (21) Lutetia, the direction of its spin axis, and its bulk density, assuming its shape is well described by a smooth featureless triaxial ellipsoid, and to evaluate the deviations from this assumption. Methods. We derive these quantities from the outlines of the asteroid in 307 images of its resolved apparent disk obtained with adaptive optics (AO) at Keck II and VLT, and combine these with recent mass determinations to estimate a bulk density. Our best triaxial ellipsoid diameters for Lutetia, based on our AO images alone, are a x b x c = 132 x 101 x 93 km, with uncertainties of 4 x 3 x 13 km including estimated systematics, with a rotational pole within 5 deg. of ECJ2000 [long,lat] = [45, -7], or EQJ2000 [RA, DEC] = [44, +9]. The AO model fit itself has internal precisions of 1 x 1 x 8 km, but it is evident, both from this model derived from limited viewing aspects and the radius vector model given in a companion paper, that Lutetia has significant departures from an idealized ellipsoid. In particular, the long axis may be overestimated from the AO images alone by about 10 km. Therefore, we combine the best aspects of the radius vector and ellipsoid model into a hybrid ellipsoid model, as our final result, of 124 +/- 5 x 101 +/- 4 x 93 +/- 13 km that can be used to estimate volumes, sizes, and projected areas. The adopted pole position is within 5 deg. of [long, lat] = [52, -6] or[RA DEC] = [52, +12]. Using two separately determined masses and the volume of our hybrid model, we estimate a density of 3.5 +/- 1.1 or 4.3 +/- 0.8 g cm-3 . From the density evidence alone, we argue that this favors an enstatite-chondrite composition, although other compositions are formally allowed at the extremes (low-porosity CV/CO carbonaceous chondrite or high-porosity metallic). We discuss this in the context of other evidence.Comment: 9 pages, 8 figures, 5 tables, submitted to Astronomy and Astrophysic

Physical properties of ESA Rosetta target asteroid (21) Lutetia: Shape and flyby geometry

Aims. We determine the physical properties (spin state and shape) of asteroid (21) Lutetia, target of the ESA Rosetta mission, to help in preparing for observations during the flyby on 2010 July 10 by predicting the orientation of Lutetia as seen from Rosetta. Methods. We use our novel KOALA inversion algorithm to determine the physical properties of asteroids from a combination of optical lightcurves, disk-resolved images, and stellar occultations, although the latter are not available for (21) Lutetia. Results. We find the spin axis of (21) Lutetia to lie within 5 degrees of ({\lambda} = 52 deg., {\beta} = -6 deg.) in Ecliptic J2000 reference frame (equatorial {\alpha} = 52 deg., {\delta} = +12 deg.), and determine an improved sidereal period of 8.168 270 \pm 0.000 001 h. This pole solution implies the southern hemisphere of Lutetia will be in "seasonal" shadow at the time of the flyby. The apparent cross-section of Lutetia is triangular as seen "pole-on" and more rectangular as seen "equator-on". The best-fit model suggests the presence of several concavities. The largest of these is close to the north pole and may be associated with large impacts.Comment: 17 pages, 5 figures, 3 tables, submitted to Astronomy and Astrophysic

General practitioners' attitudes and preparedness towards Clinical Decision Support in e-Prescribing (CDS-eP) adoption in the West of Ireland: a cross sectional study

Background: Electronic clinical decision support (CDS) is increasingly establishing its role in evidence-based clinical practice. Considerable evidence supports its enhancement of efficiency in e-Prescribing, but some controversy remains. This study evaluated the practicality and identified the perceived benefits of, and barriers to, its future adoption in the West of Ireland. Methods: This cross sectional study was carried out by means of a 27-part questionnaire sent to 262 registered general practitioners in Counties Galway, Mayo and Roscommon. The survey domains encompassed general information of individual's practice, current use of CDS and the practitioner's attitudes towards adoption of CDS-eP. Descriptive and inferential analyses were performed to analyse the data collected. Results: The overall response rate was 37%. Nearly 92% of respondents employed electronic medical records in their practice. The majority acknowledged the value of electronic CDS in improving prescribing quality (71%) and reducing prescribing errors (84%). Despite a high degree of unfamiliarity (73%), the practitioners were open to the use of CDS-eP (94%) and willing to invest greater resources for its implementation (62%). Lack of a strategic implementation plan (78%) is the main perceived barrier to the incorporation of CDS-eP into clinical practice, followed by i) lack of financial incentives (70%), ii) lack of standardized product software (61%), iii) high sensitivity of drug-drug interaction or medication allergy markers (46%), iv) concern about overriding physicians' prescribing decisions(44%) and v) lack of convincing evidence on the systems' effectiveness (22%). Conclusions: Despite favourable attitudes towards the adoption of CDS-eP, multiple perceived barriers impede its incorporation into clinical practice. These merit further exploration, taking into consideration the structure of the Irish primary health care system, before CDS-eP can be recommended for routine clinical use in the West of Ireland.Healthcare Informatics Society of Ireland (HISI) research bursary 2007-2009Deposited by bulk impor

Roadmap on Machine learning in electronic structure

AbstractIn recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century