Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics

Molecular engineering is driving the recent efficiency leaps in organicphotovoltaics (OPVs). A presynthetic determination of frontier energy levelsmakes the screening of potential molecules more efficient, exhaustive, andcost-effective. Here, a convolutional neural network is developed to predictthe highest occupied and lowest unoccupied molecular orbital(HOMO/LUMO) levels of donor molecules for OPV. The model takes a 2Dstructure image and returns a prediction of its HOMO/LUMO levelscomparable to experimental values. Insufficient experimental datasets areovercome with transfer learning where the model is initially trained on thelarge Harvard Clean Energy Project dataset and then fine-tuned usingexperimental data from the Harvard Organic Photovoltaic dataset. Errormargins on predicted HOMO/LUMO levels below 200 meV are achieved,without any chemical knowledge implemented. Noticeably, the model outputshave higher accuracy and precision than corresponding density functionaltheory (DFT) estimations. The model and its limitations are further tested ona home-built dataset of commercially available donor polymers reported inOPVs (e.g., P3HT, PTB7-Th, PM6, D18). The results demonstrate both thepractical utility of this model, to foster rational molecular engineering for OPVoptimization, and the potential for deep learning techniques, in general, torevolutionize the energy materials research and development sector

Fast targeted gene transfection and optogenetic modification of single neurons using femtosecond laser irradiation

This work is supported by the UK Engineering Physical Sciences Research Council (EPSRC).A prevailing problem in neuroscience is the fast and targeted delivery of DNA into selected neurons. The development of an appropriate methodology would enable the transfection of multiple genes into the same cell or different genes into different neighboring cells as well as rapid cell selective functionalization of neurons. Here, we show that optimized femtosecond optical transfection fulfills these requirements. We also demonstrate successful optical transfection of channelrhodopsin-2 in single selected neurons. We extend the functionality of this technique for wider uptake by neuroscientists by using fast three-dimensional laser beam steering enabling an image-guided “point-and-transfect” user-friendly transfection of selected cells. A sub-second transfection timescale per cell makes this method more rapid by at least two orders of magnitude when compared to alternative single-cell transfection techniques. This novel technology provides the ability to carry out large-scale cell selective genetic studies on neuronal ensembles and perform rapid genetic programming of neural circuits.Publisher PDFPeer reviewe

The role of nutrients in the biological control of water lettuce, Pistia stratiotes lamarck (Araceae) by the leaf-feeding weevil, Neohydronomus affinis Hustache (Coleoptera: Curculionidae) with particular reference to eutrophic conditions

Water lettuce, Pistia stratiotes Lamarck (Araceae) is a South American plant that has the potential to be a very damaging and important aquatic weed in many tropical countries, including South Africa. It has the potential to rapidly multiply vegetatively and completely cover watercourses in a very short space of time outside of its natural range under ideal conditions and without its natural enemies. In such instances, the weed may cause hindrances to water transport and fishing, increasing chances of malaria, as well as affecting the natural ecology of the system. Water lettuce can also set seed, which may lay dormant for long periods, germinating when conditions are favourable. It is therefore very necessary to adopt control methods against the weed where it is a problem. However, water lettuce has also been effectively and completely controlled in many countries by the leaf-feeding weevil, Neohydronomus affinis Hustache. High nutrient levels in the form of nitrates and phosphates have been shown to have largely negative effects on biological control in several studies, with control being incomplete or taking longer than in similar areas with lower nutrient levels. The effectiveness of N. affinis on the biological control of water lettuce was investigated in a laboratory study, growing P. stratiotes plants with and without insects at different nutrient concentrations. In these studies biological control of water lettuce with N. affinis was found to be complete under eutrophic nutrient conditions, although control took longer when higher nutrient levels were tested. A field site study was conducted at a sewage settlement pond in Cape Recife Nature Reserve near Port Elizabeth, South Africa. This highly eutrophic system was used as a field example for the effectiveness of biocontrol of P. stratiotes by N. affinis under eutrophic conditions. The weevils at Cape Recife caused a massive and rapid crash in the percentage coverage of the weed, from 100% in May 2003, to approximately 0.5 % in September 2003. Plant growth parameters were also found to decrease considerably in size correspondingly with this crash from May 2003 until spring 2003. Plant size only again started to increase gradually but steadily through spring 2003 and into summer. In the laboratory studies, the fecundity of weevils was shown to be much higher on plants grown under higher nutrient concentrations than on plants grown in lower nutrient concentrations. The results from the wing-muscle analysis under different nutrient concentrations were not easy to interpret, and there were few differences in wing muscle state between most of the concentrations. From these findings it is suggested that nutrient concentration, particularly high levels of nitrates and phosphates is not a limiting factor in terms of effective biological control of P. stratiotes with N. affinis, but that under high nutrient conditions biological control might take longer

THE USE OF A SINGLE INERTIAL SENSOR TO ESTIMATE GROUND REACTION FORCE DURING RUNNING: A PILOT STUDY

Inertial sensors have the potential to measure and monitor loads during running in ecologically valid settings. The aim of this study was to investigate the suitability of an inertial sensor to estimate ground reaction force from resultant acceleration in comparison to a force plate (FP). An inertial sensor was placed on the sacrum of three participants who undertook six runs at 3, 4 and 5 m/s over a FP. A strong correlation (r = 0.94) was observed for resultant step average force; with moderate CV % (9.20 %) and root mean square error (RMSE) (10.31 %) between the FP and force estimate derived from acceleration (FAcc). Moderate correlation (r = 0.52), large CV % (25.55 %) and RMSE (36.22 %) were observed for peak resultant ground reaction force. Inertial sensors have potential to estimate average force, but should be used with caution due to the error compared with FP data (\u3e 10 %)

Expanding horizons: new roles for non-canonical RNA-binding proteins in cancer

Cancer development involves the stepwise accumulation of genetic lesions that overcome the normal regulatory pathways that prevent unconstrained cell division and tissue growth. Identification of the genetic changes that cause cancer has long been the subject of intensive study, leading to the identification of several RNA-binding proteins (RBPs) linked to cancer. Cross-reference of the complement of RBPs recently identified by RNA interactome capture with cancer-associated genes and biological processes led to the identification of a set of 411 proteins with potential implications in cancer biology. These involve a broad spectrum of cellular processes including response to stress, metabolism and cell adhesion. Future studies should aim to understand these proteins and their connection to cancer from an RNA-centred perspective, holding the promise of new mechanistic understanding of cancer formation and novel approaches to diagnosis and treatment

Ligament Mediated Fragmentation of Viscoelastic Liquids

The breakup and atomization of complex fluids can be markedly different than the analogous processes in a simple Newtonian fluid. Atomization of paint, combustion of fuels containing antimisting agents, as well as physiological processes such as sneezing are common examples in which the atomized liquid contains synthetic or biological macromolecules that result in viscoelastic fluid characteristics. Here, we investigate the ligament-mediated fragmentation dynamics of viscoelastic fluids in three different canonical flows. The size distributions measured in each viscoelastic fragmentation process show a systematic broadening from the Newtonian solvent. In each case, the droplet sizes are well described by Gamma distributions which correspond to a fragmentation-coalescence scenario. We use a prototypical axial step strain experiment together with high-speed video imaging to show that this broadening results from the pronounced change in the corrugated shape of viscoelastic ligaments as they separate from the liquid core. These corrugations saturate in amplitude and the measured distributions for viscoelastic liquids in each process are given by a universal probability density function, corresponding to a Gamma distribution with n_{min}=4. The breadth of this size distribution for viscoelastic filaments is shown to be constrained by a geometrical limit which can not be exceeded in ligament-mediated fragmentation phenomena.DuPont MIT Allianc

Birth season and environmental influences on blood leucocyte and lymphocyte subpopulations in rural Gambian infants

BACKGROUND: In rural Gambia, birth season predicts infection-related adult mortality, providing evidence that seasonal factors in early life may programme immune development. This study tested whether lymphocyte subpopulations assessed by automated full blood count and flow cytometry in cord blood and at 8, 16 and 52 weeks in rural Gambian infants (N = 138) are affected by birth season (DRY = Jan-Jun, harvest season, few infections; WET = Jul-Dec, hungry season, many infections), birth size or micronutrient status. RESULTS: Geometric mean cord and postnatal counts were higher in births occurring in the WET season with both season of birth and season of sampling effects. Absolute CD3+, CD8+, and CD56+ counts, were higher in WET season births, but absolute CD4+ counts were unaffected and percentage CD4+ counts were therefore lower. CD19+ counts showed no association with birth season but were associated with concurrent plasma zinc status. There were no other associations between subpopulation counts and micronutrient or anthropometric status. CONCLUSION: These results demonstrate a seasonal influence on cell counts with a disproportionate effect on CD8+ and CD56+ relative to CD4+ cells. This seasonal difference was seen in cord blood (indicating an effect in utero) and subsequent samples, and is not explained by nutritional status. These findings are consistent with the hypothesis than an early environmental exposure can programme human immune development

External and circadian inputs modulate synaptic protein expression in the visual system of Drosophila melanogaster

In the visual system of Drosophila melanogaster the retina photoreceptors form tetrad synapses with the first order interneurons, amacrine cells and glial cells in the first optic neuropil (lamina), in order to transmit photic and visual information to the brain. Using the specific antibodies against synaptic proteins; Bruchpilot (BRP), Synapsin (SYN), and Disc Large (DLG), the synapses in the distal lamina were specifically labeled. Then their abundance was measured as immunofluorescence intensity in flies held in light/dark (LD 12:12), constant darkness (DD), and after locomotor and light stimulation. Moreover, the levels of proteins (SYN and DLG), and mRNAs of the brp, syn, and dlg genes, were measured in the fly's head and brain, respectively. In the head we did not detect SYN and DLG oscillations. We found, however, that in the lamina, DLG oscillates in LD 12:12 and DD but SYN cycles only in DD. The abundance of all synaptic proteins was also changed in the lamina after locomotor and light stimulation. One hour locomotor stimulations at different time points in LD 12:12 affected the pattern of the daily rhythm of synaptic proteins. In turn, light stimulations in DD increased the level of all proteins studied. In the case of SYN, however, this effect was observed only after a short light pulse (15 min). In contrast to proteins studied in the lamina, the mRNA of brp, syn, and dlg genes in the brain was not cycling in LD 12:12 and DD, except the mRNA of dlg in LD 12:12. Our earlier results and obtained in the present study showed that the abundance of BRP, SYN and DLG in the distal lamina, at the tetrad synapses, is regulated by light and a circadian clock while locomotor stimulation affects their daily pattern of expression. The observed changes in the level of synaptic markers reflect the circadian plasticity of tetrad synapses regulated by the circadian clock and external inputs, both specific and unspecific for the visual system