The Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties of drug candidates are estimated to account for up to 50% of all clinical trial failures. Predicting ADMET properties has therefore been of great interest to the cheminformatics and medicinal chemistry communities in recent decades. Traditional cheminformatics approaches, whether the learner is a random forest or a deep neural network, leverage fixed fingerprint feature representations of molecules. In contrast, in this paper, we learn the features most relevant to each chemical task at hand by representing each molecule explicitly as a graph, where each node is an atom and each edge is a bond. By applying graph convolutions to this explicit molecular representation, we achieve, to our knowledge, unprecedented accuracy in prediction of ADMET properties. By challenging our methodology with rigorous cross-validation procedures and prospective analyses, we show that deep featurization better enables molecular predictors to not only interpolate but also extrapolate to new regions of chemical space.

Evolving cybersecurity threats are a persistent challenge for systemadministrators and security experts as new malwares are continu-ally released. Attackers may look for vulnerabilities in commercialproducts or execute sophisticated reconnaissance campaigns tounderstand a targets network and gather information on securityproducts like firewalls and intrusion detection / prevention systems(network or host-based). Many new attacks tend to be modificationsof existing ones. In such a scenario, rule-based systems fail to detectthe attack, even though there are minor differences in conditions /attributes between rules to identify the new and existing attack. Todetect these differences the IDS must be able to isolate the subset ofconditions that are true and predict the likely conditions (differentfrom the original) that must be observed. In this paper, we proposeaprobabilistic abductive reasoningapproach that augments an exist-ing rule-based IDS (snort [29]) to detect these evolved attacks by (a)Predicting rule conditions that are likely to occur (based on existingrules) and (b) able to generate new snort rules when provided withseed rule (i.e. a starting rule) to reduce the burden on experts toconstantly update them. We demonstrate the effectiveness of theapproach by generating new rules from the snort 2012 rules set andtesting it on the MACCDC 2012 dataset [6].

The main objective and motivation of quantum information processing is the development of new technologies based on principles of quantum mechanics such as superposition and entanglement [1]. Quantum technologies require the development of methods and principles of quantum control, the control theory of the quantum mechanical system [2]. Such methods have to be developed by taking into account the behaviour of quantum systems [3, 4]. In particular, as quantum systems are very susceptible to noise, which may influence the results of the computation, the methods of quantum control have to include the means for counteracting the decoherence [5]. The presented work is focused on the development of tools suitable for analysing the relation between the control pulses used for idealized quantum systems, and the control pulses required to execute the quantum computation in the presence of undesirable dynamics.

Trajectory optimization with learned dynamics models can often suffer from erroneous predictions of out-of-distribution trajectories. We propose to regularize trajectory optimization by means of a denoising autoencoder that is trained on the same trajectories as the dynamics model. We visually demonstrate the effectiveness of the regularization in gradient-based trajectory optimization for open-loop control of an industrial process. We compare with recent model-based reinforcement learning algorithms on a set of popular motor control tasks to demonstrate that the denoising regularization enables state-of-the-art sample-efficiency. We demonstrate the efficacy of the proposed method in regularizing both gradient-based and gradient-free trajectory optimization.

Humans tend to learn complex abstract concepts faster if examples are presented in a structured manner. For instance, when learning how to play a board game, usually one of the first concepts learned is how the game ends, i.e. the actions that lead to a terminal state (win, lose or draw). The advantage of learning end-games first is that once the actions which lead to a terminal state are understood, it becomes possible to incrementally learn the consequences of actions that are further away from a terminal state - we call this an end-game-first curriculum. Currently the state-of-the-art machine learning player for general board games, AlphaZero by Google DeepMind, does not employ a structured training curriculum; instead learning from the entire game at all times. By employing an end-game-first training curriculum to train an AlphaZero inspired player, we empirically show that the rate of learning of an artificial player can be improved during the early stages of training when compared to a player not using a training curriculum.

In this paper we establish rigorous benchmarks for image classifier robustness. MAGENET-C,standardizes and expands the corruption robustness topic, while showing which classifiers are preferable in safety-critical applications. MAGENET-Pwhich enables researchers to benchmark a classifier's robustness to common perturbations. Unlike recent robustness research, this benchmark evaluates performance on common corruptions and perturbations not worst-case adversarial perturbations. We find that there are negligible changes in relative corruption robustness from AlexNet classifiers to ResNet classifiers. Afterward we discover ways to enhance corruption and perturbation robustness. We even find that a bypassed adversarial defense provides substantial common perturbation robustness. Together our benchmarks may aid future work toward networks that robustly generalize. The human vision system is robust in ways that existing computer vision systems are not (Recht et al., 2018; Azulay & Weiss, 2018). Unlike current deep learning classifiers (Krizhevsky et al., 2012; He et al., 2015; Xie et al., 2016), the human vision system is not fooled by small changes in query images. Humans are also not confused by many forms of corruption such as snow, blur, pixelation, and novel combinations of these. Humans can even deal with abstract changes in structure and style. Achieving these kinds of robustness is an important goal for computer vision and machine learning.

Automatic speech emotion recognition provides computers with critical context to enable user understanding. While methods trained and tested within the same dataset have been shown successful, they often fail when applied to unseen datasets. To address this, recent work has focused on adversarial methods to find more generalized representations of emotional speech. However, many of these methods have issues converging, and only involve datasets collected in laboratory conditions. In this paper, we introduce Adversarial Discriminative Domain Generalization (ADDoG), which follows an easier to train "meet in the middle" approach. The model iteratively moves representations learned for each dataset closer to one another, improving cross-dataset generalization. We also introduce Multiclass ADDoG, or MADDoG, which is able to extend the proposed method to more than two datasets, simultaneously. Our results show consistent convergence for the introduced methods, with significantly improved results when not using labels from the target dataset. We also show how, in most cases, ADDoG and MADDoG can be used to improve upon baseline state-of-the-art methods when target dataset labels are added and in-the-wild data are considered. Even though our experiments focus on cross-corpus speech emotion, these methods could be used to remove unwanted factors of variation in other settings.

Network embedding is the process of learning low-dimensional representations for nodes in a network, while preserving node features. Existing studies only leverage network structure information and focus on preserving structural features. However, nodes in real-world networks often have a rich set of attributes providing extra semantic information. It has been demonstrated that both structural and attribute features are important for network analysis tasks. To preserve both features, we investigate the problem of integrating structure and attribute information to perform network embedding and propose a Multimodal Deep Network Embedding (MDNE) method. MDNE captures the non-linear network structures and the complex interactions among structures and attributes, using a deep model consisting of multiple layers of non-linear functions. Since structures and attributes are two different types of information, a multimodal learning method is adopted to pre-process them and help the model to better capture the correlations between node structure and attribute information. We employ both structural proximity and attribute proximity in the loss function to preserve the respective features and the representations are obtained by minimizing the loss function. Results of extensive experiments on four real-world datasets show that the proposed method performs significantly better than baselines on a variety of tasks, which demonstrate the effectiveness and generality of our method.

We present a novel optimizer for deep neural networks that combines the ideas of Netwon's method and line search to efficiently compute and utilize curvature information. Our work is based on empirical observation suggesting that the loss function can be approximated by a parabola in negative gradient direction. Due to this approximation, we are able to perform a variable and loss function dependent parameter update by jumping directly into the minimum of the approximated parabola. To evaluate our optimizer, we performed multiple comprehensive hyperparameter grid searches for which we trained more than 20000 networks in total. We can show that PAL outperforms RMSPROP, and can outperform gradient descent with momentum and ADAM on large-scale high-dimensional machine learning problems. Furthermore, PAL requires up to 52.2% less training epochs. PyTorch and TensorFlow implementations are provided at https://github.com/cogsys-tuebingen/PAL.

In this brief we investigate the generalization properties of a recently-proposed class of non-parametric activation functions, the kernel activation functions (KAFs). KAFs introduce additional parameters in the learning process in order to adapt nonlinearities individually on a per-neuron basis, exploiting a cheap kernel expansion of every activation value. While this increase in flexibility has been shown to provide significant improvements in practice, a theoretical proof for its generalization capability has not been addressed yet in the literature. Here, we leverage recent literature on the stability properties of non-convex models trained via stochastic gradient descent (SGD). By indirectly proving two key smoothness properties of the models under consideration, we prove that neural networks endowed with KAFs generalize well when trained with SGD for a finite number of steps. Interestingly, our analysis provides a guideline for selecting one of the hyper-parameters of the model, the bandwidth of the scalar Gaussian kernel. A short experimental evaluation validates the proof.