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Due to their great performance and scalability properties neural networks have become ubiquitous building blocks of many applications. With the rise of mobile and IoT, these models now are also being increasingly applied in distributed settings, where the owners of the data are separated by limited communication channels and privacy constraints. To address the challenges of these distributed environments, a wide range of training and evaluation schemes have been developed, which require the communication of neural network parametrizations. These novel approaches, which bring the "intelligence to the data" have many advantages over traditional cloud solutions such as privacy-preservation, increased security and device autonomy, communication efficiency and high training speed. This paper gives an overview over the recent advancements and challenges in this new field of research at the intersection of machine learning and communications.

Continual acquisition of novel experience without interfering previously learned knowledge, i.e. continual learning, is critical for artificial neural networks, but limited by catastrophic forgetting. A neural network adjusts its parameters when learning a new task, but then fails to conduct the old tasks well. By contrast, the brain has a powerful ability to continually learn new experience without catastrophic interference. The underlying neural mechanisms possibly attribute to the interplay of hippocampus-dependent memory system and neocortex-dependent memory system, mediated by prefrontal cortex. Specifically, the two memory systems develop specialized mechanisms to consolidate information as more specific forms and more generalized forms, respectively, and complement the two forms of information in the interplay. Inspired by such brain strategy, we propose a novel approach named triple memory networks (TMNs) for continual learning. TMNs model the interplay of hippocampus, prefrontal cortex and sensory cortex (a neocortex region) as a triple-network architecture of generative adversarial networks (GAN). The input information is encoded as specific representation of the data distributions in a generator, or generalized knowledge of solving tasks in a discriminator and a classifier, with implementing appropriate brain-inspired algorithms to alleviate catastrophic forgetting in each module. Particularly, the generator replays generated data of the learned tasks to the discriminator and the classifier, both of which are implemented with a weight consolidation regularizer to complement the lost information in generation process. TMNs achieve new state-of-the-art performance on a variety of class-incremental learning benchmarks on MNIST, SVHN, CIFAR-10 and ImageNet-50, comparing with strong baseline methods.

The identification of synthetic routes that end with a desired product has been an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited fraction of the entire reaction space. At present, emerging machine-learning technologies are overturning the process of retrosynthetic planning. The objective of this study is to discover synthetic routes backwardly from a given desired molecule to commercially available compounds. The problem is reduced to a combinatorial optimization task with the solution space subject to the combinatorial complexity of all possible pairs of purchasable reactants. We address this issue within the framework of Bayesian inference and computation. The workflow consists of two steps: a deep neural network is trained that forwardly predicts a product of the given reactants with a high level of accuracy, following which this forward model is inverted into the backward one via Bayes' law of conditional probability. Using the backward model, a diverse set of highly probable reaction sequences ending with a given synthetic target is exhaustively explored using a Monte Carlo search algorithm. The Bayesian retrosynthesis algorithm could successfully rediscover 80.3% and 50.0% of known synthetic routes of single-step and two-step reactions within top-10 accuracy, respectively, thereby outperforming state-of-the-art algorithms in terms of the overall accuracy. Remarkably, the Monte Carlo method, which was specifically designed for the presence of diverse multiple routes, often revealed a ranked list of hundreds of reaction routes to the same synthetic target. We investigated the potential applicability of such diverse candidates based on expert knowledge from synthetic organic chemistry.

Within the framework of complex system design, it is often necessary to solve mixed variable optimization problems, in which the objective and constraint functions can depend simultaneously on continuous and discrete variables. Additionally, complex system design problems occasionally present a variable-size design space. This results in an optimization problem for which the search space varies dynamically (with respect to both number and type of variables) along the optimization process as a function of the values of specific discrete decision variables. Similarly, the number and type of constraints can vary as well. In this paper, two alternative Bayesian Optimization-based approaches are proposed in order to solve this type of optimization problems. The first one consists in a budget allocation strategy allowing to focus the computational budget on the most promising design sub-spaces. The second approach, instead, is based on the definition of a kernel function allowing to compute the covariance between samples characterized by partially different sets of variables. The results obtained on analytical and engineering related test-cases show a faster and more consistent convergence of both proposed methods with respect to the standard approaches.

One common loss function in neural network classification tasks is Categorical Cross Entropy (CCE), which punishes all misclassifications equally. However, classes often have an inherent structure. For instance, classifying an image of a rose as "violet" is better than as "truck". We introduce SimLoss, a drop-in replacement for CCE that incorporates class similarities along with two techniques to construct such matrices from task-specific knowledge. We test SimLoss on Age Estimation and Image Classification and find that it brings significant improvements over CCE on several metrics. SimLoss therefore allows for explicit modeling of background knowledge by simply exchanging the loss function, while keeping the neural network architecture the same. 1 Keywords: Cross Entropy · Class Similarity · Loss Function. Roses are red, violets are blue, both are somehow similar, but the classifier has no clue.

Portfolio Selection is an important real-world financial task and has attracted extensive attention in artificial intelligence communities. This task, however, has two main difficulties: (i) the non-stationary price series and complex asset correlations make the learning of feature representation very hard; (ii) the practicality principle in financial markets requires controlling both transaction and risk costs. Most existing methods adopt handcraft features and/or consider no constraints for the costs, which may make them perform unsatisfactorily and fail to control both costs in practice. In this paper, we propose a cost-sensitive portfolio selection method with deep reinforcement learning. Specifically, a novel two-stream portfolio policy network is devised to extract both price series patterns and asset correlations, while a new cost-sensitive reward function is developed to maximize the accumulated return and constrain both costs via reinforcement learning. We theoretically analyze the near-optimality of the proposed reward, which shows that the growth rate of the policy regarding this reward function can approach the theoretical optimum. We also empirically evaluate the proposed method on real-world datasets. Promising results demonstrate the effectiveness and superiority of the proposed method in terms of profitability, cost-sensitivity and representation abilities.

Financial markets exhibit highly non-stationary behaviors, making it difficult to build predictive signals that do not decay too rapidly (see [SCSG13, Con01] for empirical studies of return time series). A standard method for capturing these changes in time series data consists in using a rolling regression, that is, a linear regression model trained on a rolling window and kept as static model during a prediction period. However, the size of historical training data as well as the duration of the prediction period have a direct impact on the performance of the resulting model: using too many training data would result in a model that does not react quickly enough to sudden changes while short training and prediction windows would make the model unstable (see for instance [IJR17]). Online learning algorithms are suited to situations where data arrives sequentially. New information is taken into account by updating the model parameters in a supervised fashion. More precisely, an online learning algorithm repeats the following steps indefinitely: receive a new instance x t, make a prediction ŷ t, receive the correct label y t for the instance and update the model accordingly. In the particular case of regression, online models are also good candidates to handle the non-stationarity inherent in financial time series while keeping a certain memory of what has been learnt from the beginning. The recursive least squares (RLS) algorithm is a well known approach to online linear regression problems (e.g.

We propose Causal Interaction Trees for identifying subgroups of participants that have enhanced treatment effects using observational data. We extend the Classification and Regression Tree algorithm by using splitting criteria that focus on maximizing between-group treatment effect heterogeneity based on subgroup-specific treatment effect estimators to dictate decision-making in the algorithm. We derive properties of three subgroup-specific treatment effect estimators that account for the observational nature of the data -- inverse probability weighting, g-formula and doubly robust estimators. We study the performance of the proposed algorithms using simulations and implement the algorithms in an observational study that evaluates the effectiveness of right heart catheterization on critically ill patients.

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however, consider the spatial direction from one atom to another, despite directional information playing a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions and spherical harmonics to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 76% on MD17 and by 31% on QM9. Our implementation is available online.

We investigate learning of the online local update rules for neural activations (bodies) and weights (synapses) from scratch. We represent the states of each weight and activation by small vectors, and parameterize their updates using (meta-) neural networks. Different neuron types are represented by different embedding vectors which allows the same two functions to be used for all neurons. Instead of training directly for the objective using evolution or long term back-propagation, as is commonly done in similar systems, we motivate and study a different objective: That of remembering past snippets of experience. We explain how this objective relates to standard back-propagation training and other forms of learning. We train for this objective using short term back-propagation and analyze the performance as a function of both the different network types and the difficulty of the problem. We find that this analysis gives interesting insights onto what constitutes a learning rule. We also discuss how such system could form a natural substrate for addressing topics such as episodic memories, meta-learning and auxiliary objectives.