DeepXS: Fast approximation of MSSM electroweak cross sections at NLO

We present a deep learning solution to the prediction of particle production cross sections over a complicated, high-dimensional parameter space. We demonstrate the applicability by providing state-of-the-art predictions for the production of charginos and neutralinos at the Large Hadron Collider (LHC) at the next-to-leading order in the phenomenological MSSM-19 and explicitly demonstrate the performance for $pp\to\tilde{\chi}^+_1\tilde{\chi}^-_1,$ $\tilde{\chi}^0_2\tilde{\chi}^0_2$ and $\tilde{\chi}^0_2\tilde{\chi}^\pm_1$ as a proof of concept which will be extended to all SUSY electroweak pairs. We obtain errors that are lower than the uncertainty from scale and parton distribution functions with mean absolute percentage errors of well below $0.5\,\%$ allowing a safe inference at the next-to-leading order with inference times that improve the Monte Carlo integration procedures that have been available so far by a factor of $\mathcal{O}(10^7)$ from $\mathcal{O}(\rm{min})$ to $\mathcal{O}(\mu\rm{s})$ per evaluation.Comment: 7 pages, 3 figure

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language processing. We demonstrate that the properties of the generated molecules correlate very well with the properties of the molecules used to train the model. In order to enrich libraries with molecules active towards a given biological target, we propose to fine-tune the model with small sets of molecules, which are known to be active against that target. Against Staphylococcus aureus, the model reproduced 14% of 6051 hold-out test molecules that medicinal chemists designed, whereas against Plasmodium falciparum (Malaria) it reproduced 28% of 1240 test molecules. When coupled with a scoring function, our model can perform the complete de novo drug design cycle to generate large sets of novel molecules for drug discovery.Comment: 17 pages, 17 figure

Visual Feature Attribution using Wasserstein GANs

Attributing the pixels of an input image to a certain category is an important and well-studied problem in computer vision, with applications ranging from weakly supervised localisation to understanding hidden effects in the data. In recent years, approaches based on interpreting a previously trained neural network classifier have become the de facto state-of-the-art and are commonly used on medical as well as natural image datasets. In this paper, we discuss a limitation of these approaches which may lead to only a subset of the category specific features being detected. To address this problem we develop a novel feature attribution technique based on Wasserstein Generative Adversarial Networks (WGAN), which does not suffer from this limitation. We show that our proposed method performs substantially better than the state-of-the-art for visual attribution on a synthetic dataset and on real 3D neuroimaging data from patients with mild cognitive impairment (MCI) and Alzheimer's disease (AD). For AD patients the method produces compellingly realistic disease effect maps which are very close to the observed effects.Comment: Accepted to CVPR 201

Hardening against adversarial examples with the smooth gradient method

Commonly used methods in deep learning do not utilise transformations of the residual gradient available at the inputs to update the representation in the dataset. It has been shown that this residual gradient, which can be interpreted as the first-order gradient of the input sensitivity at a particular point, may be used to improve generalisation in feed-forward neural networks, including fully connected and convolutional layers. We explore how these input gradients are related to input perturbations used to generate adversarial examples and how the networks that are trained with this technique are more robust to attacks generated with the fast gradient sign method

Implementation Essays on Decision Support Systems

The "Task Force Meeting on Decision Support Systems (DSS)" held at IIASA in June 1980 has stimulated some new thinking in this area of research in the MMT group (Management and Technology Research Area). The discussion pointed out the important role that DSS can play in assisting decision makers. DSS should be seen as a complicated socio-technical system for solving relevant problems in the wider social context. This paper is oriented towards technical aspects of DSS, but human factors have been taken into account as well. It contains some points of view of implementation; it reviews some basic functions which are to be performed by DSS and techniques which can simplify DSS design. A possible implementation structure based on computer network theory is presented, and in addition, some of the problems involved are discussed The author Jan Janecek participated in the IIASA Young Scientists Summer Program 1980. He was attached to the MMT Research Area for three months. This report is one of the results of his work during that period

A Pragmatic Look at Deep Imitation Learning

The introduction of the generative adversarial imitation learning (GAIL) algorithm has spurred the development of scalable imitation learning approaches using deep neural networks. Many of the algorithms that followed used a similar procedure, combining on-policy actor-critic algorithms with inverse reinforcement learning. More recently there have been an even larger breadth of approaches, most of which use off-policy algorithms. However, with the breadth of algorithms, everything from datasets to base reinforcement learning algorithms to evaluation settings can vary, making it difficult to fairly compare them. In this work we re-implement 6 different IL algorithms, updating 3 of them to be off-policy, base them on a common off-policy algorithm (SAC), and evaluate them on a widely-used expert trajectory dataset (D4RL) for the most common benchmark (MuJoCo). After giving all algorithms the same hyperparameter optimisation budget, we compare their results for a range of expert trajectories. In summary, GAIL, with all of its improvements, consistently performs well across a range of sample sizes, AdRIL is a simple contender that performs well with one important hyperparameter to tune, and behavioural cloning remains a strong baseline when data is more plentiful.Comment: Asian Conference on Machine Learning, 202

Intelligent Data Storage and Retrieval for Design Optimisation – an Overview

This paper documents the findings of a literature review conducted by the Sir Lawrence Wackett Centre for Aerospace Design Technology at RMIT University. The review investigates aspects of a proposed system for intelligent design optimisation. Such a system would be capable of efficiently storing (and compressing if required) a range of types of design data into an intelligent database. This database would be accessed by the system during subsequent design processes, allowing for search of relevant design data for re-use in later designs, allowing it to become very efficient in reducing the time for later designs as the database grows in size. Extensive research has been performed, in both theoretical aspects of the project, and practical examples of current similar systems. This research covers the areas of database systems, database queries, representation and compression of design data, geometric representation and heuristic methods for design applications.

Memristive crossbars as hardware accelerators: modelling, design and new uses

Digital electronics has given rise to reliable, affordable, and scalable computing devices. However, new computing paradigms present challenges. For example, machine learning requires repeatedly processing large amounts of data; this creates a bottleneck in conventional computers, where computing and memory are separated. To add to that, Moore’s “law” is plateauing and is thus unlikely to address the increasing demand for computational power. In-memory computing, and specifically hardware accelerators for linear algebra, may address both of these issues. Memristive crossbar arrays are a promising candidate for such hardware accelerators. Memristive devices are fast, energy-efficient, and—when arranged in a crossbar structure—can compute vector-matrix products. Unfortunately, they come with their own set of limitations. The analogue nature of these devices makes them stochastic and thus less reliable compared to digital devices. It does not, however, necessarily make them unsuitable for computing. Nevertheless, successful deployment of analogue hardware accelerators requires a proper understanding of their drawbacks, ways of mitigating the effects of undesired physical behaviour, and applications where some degree of stochasticity is tolerable. In this thesis, I investigate the effects of nonidealities in memristive crossbar arrays, introduce techniques of minimising those negative effects, and present novel crossbar circuit designs for new applications. I mostly focus on physical implementations of neural networks and investigate the influence of device nonidealities on classification accuracy. To make memristive neural networks more reliable, I explore committee machines, rearrangement of crossbar lines, nonideality-aware training, and other techniques. I find that they all may contribute to the higher accuracy of physically implemented neural networks, often comparable to the accuracy of their digital counterparts. Finally, I introduce circuits that extend dot product computations to higher-rank arrays, different linear algebra operations, and quaternion vectors and matrices. These present opportunities for using crossbar arrays in new ways, including the processing of coloured images