Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce. In this paper, we propose a novel machine learning approach for the prediction of molecular activity on ToxCast targets. We combine extreme gradient boosting with fully-connected and graph-convolutional neural network architectures trained on QSAR physical molecular property descriptors, PubChem molecular fingerprints, and SMILES sequences. Our ensemble predictor leverages the strengths of each individual technique, significantly outperforming existing state-of-the art models on the ToxCast and Tox21 toxicity-prediction datasets. We provide free access to molecule toxicity prediction using our model at http://www.owkin.com/toxicblend.

Stochastic gradient Markov chain Monte Carlo (SG-MCMC) has become increasingly popular for simulating posterior samples in large-scale Bayesian modeling. However, existing SG-MCMC schemes are not tailored to any specific probabilistic model, even a simple modification of the underlying dynamical system requires significant physical intuition. This paper presents the first meta-learning algorithm that allows automated design for the underlying continuous dynamics of an SG-MCMC sampler. The learned sampler generalizes Hamiltonian dynamics with state-dependent drift and diffusion, enabling fast traversal and efficient exploration of neural network energy landscapes. Experiments validate the proposed approach on both Bayesian fully connected neural network and Bayesian recurrent neural network tasks, showing that the learned sampler out-performs generic, hand-designed SG-MCMC algorithms, and generalizes to different datasets and larger architectures.

Evolution strategies (ES) are a family of black-box optimization algorithms able to train deep neural networks roughly as well as Q-learning and policy gradient methods on challenging deep reinforcement learning (RL) problems, but are much faster (e.g. hours vs. days) because they parallelize better. However, many RL problems require directed exploration because they have reward functions that are sparse or deceptive (i.e. contain local optima), and it is unknown how to encourage such exploration with ES. Here we show that algorithms that have been invented to promote directed exploration in small-scale evolved neural networks via populations of exploring agents, specifically novelty search (NS) and quality diversity (QD) algorithms, can be hybridized with ES to improve its performance on sparse or deceptive deep RL tasks, while retaining scalability. Our experiments confirm that the resultant new algorithms, NS-ES and two QD algorithms, NSR-ES and NSRA-ES, avoid local optima encountered by ES to achieve higher performance on Atari and simulated robots learning to walk around a deceptive trap. This paper thus introduces a family of fast, scalable algorithms for reinforcement learning that are capable of directed exploration. It also adds this new family of exploration algorithms to the RL toolbox and raises the interesting possibility that analogous algorithms with multiple simultaneous paths of exploration might also combine well with existing RL algorithms outside ES.

This paper deals with neural networks as dynamical systems governed by differential or difference equations. It shows that the introduction of skip connections into network architectures, such as residual networks and dense networks, turns a system of static equations into a system of dynamical equations with varying levels of smoothness on the layer-wise transformations. Closed form solutions for the state space representations of general dense networks, as well as $k^{th}$ order smooth networks, are found in general settings. Furthermore, it is shown that imposing $k^{th}$ order smoothness on a network architecture with $d$-many nodes per layer increases the state space dimension by a multiple of $k$, and so the effective embedding dimension of the data manifold is $k \cdot d$-many dimensions. It follows that network architectures of these types reduce the number of parameters needed to maintain the same embedding dimension by a factor of $k^2$ when compared to an equivalent first-order, residual network, significantly motivating the development of network architectures of these types. Numerical simulations were run to validate parts of the developed theory.

Neural Architecture Search (NAS) is a laborious process. Prior work on automated NAS targets mainly on improving accuracy, but lacks consideration of computational resource use. We propose the Resource-Efficient Neural Architect (RENA), an efficient resource-constrained NAS using reinforcement learning with network embedding. RENA uses a policy network to process the network embeddings to generate new configurations. We demonstrate RENA on image recognition and keyword spotting (KWS) problems. RENA can find novel architectures that achieve high performance even with tight resource constraints. For CIFAR10, it achieves 2.95% test error when compute intensity is greater than 100 FLOPs/byte, and 3.87% test error when model size is less than 3M parameters. For Google Speech Commands Dataset, RENA achieves the state-of-the-art accuracy without resource constraints, and it outperforms the optimized architectures with tight resource constraints.

With automobiles becoming increasingly reliant on sensors to perform various driving tasks, it is important to encode the relevant CAN bus sensor data in a way that captures the general state of the vehicle in a compact form. In this paper, we develop a deep learning-based method, called Drive2Vec, for embedding such sensor data in a low-dimensional yet actionable form. Our method is based on stacked gated recurrent units (GRUs). It accepts a short interval of automobile sensor data as input and computes a low-dimensional representation of that data, which can then be used to accurately solve a range of tasks. With this representation, we (1) predict the exact values of the sensors in the short term (up to three seconds in the future), (2) forecast the long-term average values of these same sensors, (3) infer additional contextual information that is not encoded in the data, including the identity of the driver behind the wheel, and (4) build a knowledge base that can be used to auto-label data and identify risky states. We evaluate our approach on a dataset collected by Audi, which equipped a fleet of test vehicles with data loggers to store all sensor readings on 2,098 hours of driving on real roads. We show in several experiments that our method outperforms other baselines by up to 90%, and we further demonstrate how these embeddings of sensor data can be used to solve a variety of real-world automotive applications.

Formal Verification (Fv) and Machine Learning (Ml) can seem incompatible due to their opposite mathematical foundations and their use in real-life problems: Fv mostly relies on discrete mathematics and aims at ensuring correctness; Ml often relies on probabilistic models and consists of learning patterns from training data. In this paper, we postulate that they are complementary in practice, and explore how Ml helps Fv in its classical approaches: static analysis, model-checking, theorem-proving, and Sat solving. We draw a landscape of the current practice and catalog some of the most prominent uses of Ml inside Fv tools, thus offering a new perspective on Fv techniques that can help researchers and practitioners to better locate the possible synergies. We discuss lessons learned from our work, point to possible improvements and offer visions for the future of the domain in the light of the science of software and systems modeling.

Deep learning has enabled traditional reinforcement learning methods to deal with high-dimensional problems. However, one of the disadvantages of deep reinforcement learning methods is the limited exploration capacity of learning agents. In this paper, we introduce an approach that integrates human strategies to increase the exploration capacity of multiple deep reinforcement learning agents. We also report the development of our own multi-agent environment called Multiple Tank Defence to simulate the proposed approach. The results show the significant performance improvement of multiple agents that have learned cooperatively with human strategies. This implies that there is a critical need for human intellect teamed with machines to solve complex problems. In addition, the success of this simulation indicates that our developed multi-agent environment can be used as a testbed platform to develop and validate other multi-agent control algorithms. Details of the environment implementation can be referred to http://www.deakin.edu.au/~thanhthi/madrl_human.htm

The best way to learn data science is by doing it, and there's no other alternative . From this post, I am going to reflect my learning on how I developed a machine learning model, which can classify movies reviews as positive or negative, and how I embed this model to a Python Flask web application. The ultimate goal is to sail through an end to end project. I firmly believe at the end of this post, you'll be equipped with all the necessary skill that need to embed an ML model to a web application. I came across this end to project on the book, "Python Machine Learning: Machine Learning and Deep Learning with Python, scikit-learn, and TensorFlow, 2nd Edition"[1] by Sebastian Raschka and Vahid Mirjalili.

Yes. First, artificial neural networks as whole were inspired--as their name suggests--by the emerging biology of neurons being developed in the mid-20th century. Artificial neurons were designed to mimic the basic characteristics of how neurons take in and transform information. Second, the main features and computations done by convolutional networks were directly inspired by some of the early findings about the visual system. In 1962 Hubel and Wiesel discovered that neurons in primary visual cortex respond to specific, simple features in the visual environment (particularly, oriented edges). Furthermore, they noticed two different kinds of cells: simple cells--which responded most strongly to their preferred orientation only at a very particular spatial location--and complex cells--which had more spatial invariance in their response.