The use of machine learning (ML) algorithms has significantly increased in neuroscience. However, from the vast extent of possible ML algorithms, which one is the optimal model to predict the target variable? What are the hyperparameters for such a model? Given the plethora of possible answers to these questions, in the last years, automated machine learning (autoML) has been gaining attention. Here, we apply an autoML library called TPOT which uses a tree-based representation of machine learning pipelines and conducts a genetic-programming based approach to find the model and its hyperparameters that more closely predicts the subject's true age. To explore autoML and evaluate its efficacy within neuroimaging datasets, we chose a problem that has been the focus of previous extensive study: brain age prediction. Without any prior knowledge, TPOT was able to scan through the model space and create pipelines that outperformed the state-of-the-art accuracy for Freesurfer-based models using only thickness and volume information for anatomical structure. In particular, we compared the performance of TPOT (mean accuracy error (MAE): $4.612 \pm .124$ years) and a Relevance Vector Regression (MAE $5.474 \pm .140$ years). TPOT also suggested interesting combinations of models that do not match the current most used models for brain prediction but generalise well to unseen data. AutoML showed promising results as a data-driven approach to find optimal models for neuroimaging applications.

We propose a novel method to train deep convolutional neural networks which learn from multiple data sets of varying input sizes through weight sharing. This is an advantage in chemometrics where individual measurements represent exact chemical compounds and thus signals cannot be translated or resized without disturbing their interpretation. Our approach show superior performance compared to transfer learning when a medium sized and a small data set are trained together. While we observe a small improvement compared to individual training when two medium sized data sets are trained together, in particular through a reduction in the variance.

Current end-to-end deep Reinforcement Learning (RL) approaches require jointly learning perception, decision-making and low-level control from very sparse reward signals and high-dimensional inputs, with little capability of incorporating prior knowledge. This results in prohibitively long training times for use on real-world robotic tasks. Existing algorithms capable of extracting task-level representations from high-dimensional inputs, e.g. object detection, often produce outputs of varying lengths, restricting their use in RL methods due to the need for neural networks to have fixed length inputs. In this work, we propose a framework that combines deep sets encoding, which allows for variable-length abstract representations, with modular RL that utilizes these representations, decoupling high-level decision making from low-level control. We successfully demonstrate our approach on the robot manipulation task of object sorting, showing that this method can learn effective policies within mere minutes of highly simplified simulation. The learned policies can be directly deployed on a robot without further training, and generalize to variations of the task unseen during training.

Knowledge-based biomedical data science (KBDS) involves the design and implementation of computer systems that act as if they knew about biomedicine. Such systems depend on formally represented knowledge in computer systems, often in the form of knowledge graphs. Here we survey the progress in the last year in systems that use formally represented knowledge to address data science problems in both clinical and biological domains, as well as on approaches for creating knowledge graphs. Major themes include the relationships between knowledge graphs and machine learning, the use of natural language processing, and the expansion of knowledge-based approaches to novel domains, such as Chinese Traditional Medicine and biodiversity.

Existing dialog system models require extensive human annotations and are difficult to generalize to different tasks. The recent success of large pre-trained language models such as BERT and GPT -2 (Devlin et al., 2019; Radford et al., 2019) have suggested the effectiveness of incorporating language priors in downstream NLP tasks. However, how much pre-trained language models can help dialog response generation is still under exploration. In this paper, we propose a simple, general, and effective framework: Alternating Recurrent Dialog Model (ARDM). ARDM models each speaker separately and takes advantage of the large pre-trained language model. It requires no supervision from human annotations such as belief states or dialog acts to achieve effective conversations. ARDM outperforms or is on par with state-of-the-art methods on two popular task-oriented dialog datasets: CamRest676 and MultiWOZ. Moreover, we can generalize ARDM to more challenging, non-collaborative tasks such as persuasion. In persuasion tasks, ARDM is capable of generating humanlike responses to persuade people to donate to a charity. It has been a longstanding ambition for artificial intelligence researchers to create an intelligent conversational agent that can generate humanlike responses. Recently data-driven dialog models are more and more popular. However, most current state-of-the-art approaches still rely heavily on extensive annotations such as belief states and dialog acts (Lei et al., 2018). However, dialog content can vary considerably in different dialog tasks. Having a different intent or dialog act annotation scheme for each task is costly. For some tasks, it is even impossible, such as open-domain social chat. Thus, it is difficult to utilize these methods on challenging dialog tasks, such as persuasion and negotiation, where dialog states and acts are difficult to annotate.

We build a profitable electronic trading agent with Reinforcement Learning that places buy and sell orders in the stock market. An environment model is built only with historical observational data, and the RL agent learns the trading policy by interacting with the environment model instead of with the real-market to minimize the risk and potential monetary loss. Trained in unsupervised and self-supervised fashion, our environment model learned a temporal and causal representation of the market in latent space through deep neural networks. We demonstrate that the trading policy trained entirely within the environment model can be transferred back into the real market and maintain its profitability. We believe that this environment model can serve as a robust simulator that predicts market movement as well as trade impact for further studies.

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design and have achieved early success in generating molecular structures with desired properties in the pharmaceutical and material chemistry fields. However, satisfying a large number (larger than 10 objectives) of molecular objectives is a limitation of current generative models. To improve the model's ability to handle a large number of molecule design objectives, we developed a Reinforcement Learning (RL) based generative framework to optimize chemical molecule generation. Our use of Curriculum Learning (CL) to fine-tune the pre-trained generative network allowed the model to satisfy up to 21 objectives and increase the generative network's robustness. The experiments show that the proposed multiple-objective RL-based generative model can correctly identify unknown molecules with an 83 to 100 percent success rate, compared to the baseline approach of 0 percent. Additionally, this proposed generative model is not limited to just chemistry research challenges; we anticipate that problems that utilize RL with multiple-objectives will benefit from this framework.

The Sampled Policy Gradient (SPG) algorithm is a new offline actor-critic variant that samples in the action space to approximate the policy gradient. It does so by using the critic to evaluate the sampled actions. SPG offers theoretical promise over similar algorithms such as DPG as it searches the action-Q-value space independently of the local gradient, enabling it to avoid local minima. This paper aims to compare SPG to two similar actor-critic algorithms, CACLA and DPG. The comparison is made across two different environments, two different network architectures, as well as training on on-policy transitions in contrast to using an experience buffer. Results seem to show that although SPG does often not perform the worst, it doesn't always match the performance of the best performing algorithm at a particular task. Further experiments are required to get a better estimate of the qualities of SPG.

Figure 1: A driving scene top view representation with superposed forecast probability density functions represented in blue shades in log scale. The forcasting model uses the past trajectories plotted in gray as input. Abstract -- V ehicle trajectory forecasting models use a wide variety of frameworks for interaction and multi-modality. They rely on various representations of the road scene and definitions of maneuvers. In this paper we present a simple model that simultaneously forecasts each vehicle position on a road scene as a sequence of multi-modal probability density functions. This relies solely on vehicle position tracks and does not define maneuvers. We produce an easily extendable model that combines these predictive capabilities while surpassing state-of-the-art results. Its architecture uses multi-head attention to account for complete interactions between all vehicles, and long short-term memory (LSTM) layers for encoding and forecasting. I. INTRODUCTION Automation of driving tasks aims for safety and comfort improvements. For that purpose, most Autonomous Driving (AD) system relies on the anticipation of the traffic scene movements.

Understanding latent user needs beneath shopping behaviors is critical to e-commercial applications. Without a proper definition of user needs in e-commerce, most industry solutions are not driven directly by user needs at current stage, which prevents them from further improving user satisfaction. Representing implicit user needs explicitly as nodes like "outdoor barbecue" or "keep warm for kids" in a knowledge graph, provides new imagination for various e- commerce applications. Backed by such an e-commerce knowledge graph, we propose a supervised learning algorithm to conceptualize user needs from their transaction history as "concept" nodes in the graph and infer those concepts for each user through a deep attentive model. Offline experiments demonstrate the effectiveness and stability of our model, and online industry strength tests show substantial advantages of such user needs understanding.