Abstract: Photo-inducedprocesses are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method based on machine learning to overcome this bottleneck and enable accurate photodynamics on nanosecond time scales, which are otherwise out of reach with contemporary approaches. Instead of expensive quantum chemistry during molecular dynamics simulations, we use deep neural networks to learn the relationship between a molecular geometry and its high-dimensional electronic properties. As an example, the time evolution of the methylenimmonium cation for one nanosecond is used to demonstrate that machine learning algorithms can outperform standard excited-state molecular dynamics approaches in their computational efficiency while delivering the same accuracy. Introduction Machine learning (ML) is revolutionizing the most diverse domains, like image recognition [1], playing board games [2], or society integration of refugees [3]. Also in chemistry, anincreasing range of applications is being tackled with ML, for example, the design and discovery of new molecules and materials [4, 5, 6]. In the present study, we show how ML enables efficient photodynamics simulations. Photodynamics is the study of photo-induced processes that occur after a molecule is exposed to light. Photosynthesis or DNA photodamage leading to skin cancer are only two examples of phenomena that involve molecules interacting with light [7, 8, 9, 10, 11]. The simulation of such processes has been key to learn structure-dynamicsfunction relationshipsthat can be used to guide the design of photonic materials, such as photosensitive drugs [12], photocatalysts [4] and photovoltaics [13, 14].

NEW YORK – Stocks are skidding Tuesday as weak results from retailers and mounting losses for big technology companies push the market back into the red for the year. Energy companies are slumping because of a 7 percent plunge in the price of oil. Crude is on track for its biggest loss in three years. Industrial companies are also dropping as the downward momentum in stocks builds after steep losses Monday. The S&P 500 index lost 38 points, or 1.4 percent, to 2,652 as of 1:15 p.m. Eastern time.

CAPE CANAVERAL, FLORIDA – Mars is about to get its first U.S. visitor in years: a three-legged, one-armed geologist to dig deep and listen for quakes. NASA's InSight makes its grand entrance through the rose-tinted Martian skies on Monday, after a six-month, 300 million-mile (480 million-km) journey. It will be the first American spacecraft to land since the Curiosity rover in 2012 and the first dedicated to exploring underground. NASA is going with a tried-and-true method to get this mechanical miner to the surface of the red planet. Engine firings will slow its final descent and the spacecraft will plop down on its rigid legs, mimicking the landings of earlier successful missions. That's where old school ends on this $1 billion U.S.-European effort .

Parallel tempering addresses some of the drawbacks of canonical Markov Chain Monte-Carlo methods for Bayesian neural learning with the ability to utilize high performance computing. However, certain challenges remain given the large range of network parameters and big data. Surrogate-assisted optimization considers the estimation of an objective function for models given computational inefficiency or difficulty to obtain clear results. We address the inefficiency of parallel tempering for large-scale problems by combining parallel computing features with surrogate assisted estimation of likelihood function that describes the plausibility of a model parameter value, given specific observed data. In this paper, we present surrogate-assisted parallel tempering for Bayesian neural learning where the surrogates are used to estimate the likelihood. The estimation via the surrogate becomes useful rather than evaluating computationally expensive models that feature large number of parameters and datasets. Our results demonstrate that the methodology significantly lowers the computational cost while maintaining quality in decision making using Bayesian neural learning. The method has applications for a Bayesian inversion and uncertainty quantification for a broad range of numerical models.

We leverage automatic differentiation (AD) and probabilistic programming languages to develop an end-to-end optimization algorithm for batch triangulation of a large number of unknown objects. Given noisy detections extracted from noisily geo-located street level imagery without depth information, we jointly estimate the number and location of objects of different types, together with parameters for sensor noise characteristics and prior distribution of objects conditioned on side information. The entire algorithm is framed as nested stochastic variational inference. An inner loop solves a soft data association problem via loopy belief propagation; a middle loop performs soft EM clustering using a regularized Newton solver (leveraging an AD framework); an outer loop backpropagates through the inner loops to train global parameters. We place priors over sensor parameters for different traffic object types, and demonstrate improvements with richer priors incorporating knowledge of the environment. We test our algorithm on detections of road signs observed by cars with mounted cameras, though in practice this technique can be used for any geo-tagged images. We assume images do not have depth information (e.g. from lidar or stereo cameras). The detections were extracted by neural image detectors and classifiers, and we independently triangulate each type of sign (e.g. stop, traffic light). We find that our model is more robust to DNN misclassifications than current methods, generalizes across sign types, and can use geometric information to increase precision (e.g. Stop signs seldom occur on highways). Our algorithm outperforms our current production baseline based on k-means clustering. We show that variational inference training allows generalization by learning sign-specific parameters.

Abstract--Crude oil is a major component in most advanced economies of the world. Accurately predicting and understanding thebehavior of crude oil prices is important for economists, analysts, forecasters, and traders, to name a few. The price of crude oil has declined in the past decade and is seeing a phase of stability; but will this stability last? This work is an empirical study on how multivariate analysis may be employed to predict crude oil spot prices using neural networks. The concept of using neural networks showed promising potential. A very simple neural network model was able to perform on par with ARIMA models - the state-of-the-art model in time-series forecasting. Advanced neural network models using larger datasets may be used in the future to extend this proofof-concept toa full scale framework. I. INTRODUCTION Crude oil spot prices saw a tremendous uptick in the first decade of the 21 Since 2014, crude oil prices have fallen and may have stabilized now. However, there has always been a constant interest in accurately predicting crude oil prices; given that crude oil drives a major portion of the economy. Economists, scientists, data analysts, and traders are all interested in models that give them the best accuracy.

One of the most important applications of seismic reflection is the hydrocarbon exploration which is closely related to salt deposits analysis. This problem is very important even nowadays due to it's non-linear nature. Taking into account the recent developments in deep learning networks TGS-NOPEC Geophysical Company hosted the Kaggle competition for salt deposits segmentation problem in seismic image data. In this paper, we demonstrate the great performance of several novel deep learning techniques merged into a single neural network which achieved the 27th place (top 1%) in the mentioned competition. Using a U-Net with ResNeXt-50 encoder pre-trained on ImageNet as our base architecture, we implemented Spatial-Channel Squeeze & Excitation, Lovasz loss, CoordConv and Hypercolumn methods. The source code for our solution is made publicly available at https://github.com/K-Mike/Automatic-salt-deposits-segmentation.

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 {\deg}C root mean squared error (RMSE) in a temperature range of 24-90 {\deg}C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 {\deg}C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.

We propose an exploration method that incorporates look-ahead search over basic learnt skills and their dynamics, and use it for reinforcement learning (RL) of manipulation policies . Our skills are multi-goal policies learned in isolation in simpler environments using existing multigoal RL formulations, analogous to options or macroactions. Coarse skill dynamics, i.e., the state transition caused by a (complete) skill execution, are learnt and are unrolled forward during lookahead search. Policy search benefits from temporal abstraction during exploration, though itself operates over low-level primitive actions, and thus the resulting policies does not suffer from suboptimality and inflexibility caused by coarse skill chaining. We show that the proposed exploration strategy results in effective learning of complex manipulation policies faster than current state-of-the-art RL methods, and converges to better policies than methods that use options or parametrized skills as building blocks of the policy itself, as opposed to guiding exploration. We show that the proposed exploration strategy results in effective learning of complex manipulation policies faster than current state-of-the-art RL methods, and converges to better policies than methods that use options or parameterized skills as building blocks of the policy itself, as opposed to guiding exploration.

In this paper we propose a data augmentation method for time series with irregular sampling, Time-Conditional Generative Adversarial Network (T-CGAN). Our approach is based on Conditional Generative Adversarial Networks (CGAN), where the generative step is implemented by a deconvolutional NN and the discriminative step by a convolutional NN. Both the generator and the discriminator are conditioned on the sampling timestamps, to learn the hidden relationship between data and timestamps, and consequently to generate new time series. We evaluate our model with synthetic and real-world datasets. For the synthetic data, we compare the performance of a classifier trained with T-CGAN-generated data, against the performance of the same classifier trained on the original data. Results show that classifiers trained on T-CGAN-generated data perform the same as classifiers trained on real data, even with very short time series and small training sets. For the real world datasets, we compare our method with other techniques of data augmentation for time series, such as time slicing and time warping, over a classification problem with unbalanced datasets. Results show that our method always outperforms the other approaches, both in case of regularly sampled and irregularly sampled time series. We achieve particularly good performance in case with a small training set and short, noisy, irregularly-sampled time series.