This paper studies minimax optimization problems $\min_x \max_y f(x,y)$, where $f(x,y)$ is $m_x$-strongly convex with respect to $x$, $m_y$-strongly concave with respect to $y$ and $(L_x,L_{xy},L_y)$-smooth. Zhang et al. provided the following lower bound of the gradient complexity for any first-order method: $\Omega\Bigl(\sqrt{\frac{L_x}{m_x}+\frac{L_{xy}^2}{m_x m_y}+\frac{L_y}{m_y}}\ln(1/\epsilon)\Bigr).$ This paper proposes a new algorithm with gradient complexity upper bound $\tilde{O}\Bigl(\sqrt{\frac{L_x}{m_x}+\frac{L\cdot L_{xy}}{m_x m_y}+\frac{L_y}{m_y}}\ln\left(1/\epsilon\right)\Bigr),$ where $L=\max\{L_x,L_{xy},L_y\}$. This improves over the best known upper bound $\tilde{O}\left(\sqrt{\frac{L^2}{m_x m_y}} \ln^3\left(1/\epsilon\right)\right)$ by Lin et al. Our bound achieves linear convergence rate and tighter dependency on condition numbers, especially when $L_{xy}\ll L$ (i.e., when the interaction between $x$ and $y$ is weak). Via reduction, our new bound also implies improved bounds for strongly convex-concave and convex-concave minimax optimization problems. When $f$ is quadratic, we can further improve the upper bound, which matches the lower bound up to a small sub-polynomial factor.

The aim of the bi-objective multimodal car-sharing problem (BiO-MMCP) is to determine the optimal mode of transport assignment for trips and to schedule the routes of available cars and users whilst minimizing cost and maximizing user satisfaction. We investigate the BiO-MMCP from a user-centred point of view. As user satisfaction is a crucial aspect in shared mobility systems, we consider user preferences in a second objective. Users may choose and rank their preferred modes of transport for different times of the day. In this way we account for, e.g., different traffic conditions throughout the planning horizon. We study different variants of the problem. In the base problem, the sequence of tasks a user has to fulfill is fixed in advance and travel times as well as preferences are constant over the planning horizon. In variant 2, time-dependent travel times and preferences are introduced. In variant 3, we examine the challenges when allowing additional routing decisions. Variant 4 integrates variants 2 and 3. For this last variant, we develop a branch-and-cut algorithm which is embedded in two bi-objective frameworks, namely the $\epsilon$-constraint method and a weighting binary search method. Computational experiments show that the branch-and cut algorithm outperforms the MIP formulation and we discuss changing solutions along the Pareto frontier.

The thesis explores the role machine learning methods play in creating intuitive computational models of neural processing. Combined with interpretability techniques, machine learning could replace human modeler and shift the focus of human effort to extracting the knowledge from the ready-made models and articulating that knowledge into intuitive descroptions of reality. This perspective makes the case in favor of the larger role that exploratory and data-driven approach to computational neuroscience could play while coexisting alongside the traditional hypothesis-driven approach. We exemplify the proposed approach in the context of the knowledge representation taxonomy with three research projects that employ interpretability techniques on top of machine learning methods at three different levels of neural organization. The first study (Chapter 3) explores feature importance analysis of a random forest decoder trained on intracerebral recordings from 100 human subjects to identify spectrotemporal signatures that characterize local neural activity during the task of visual categorization. The second study (Chapter 4) employs representation similarity analysis to compare the neural responses of the areas along the ventral stream with the activations of the layers of a deep convolutional neural network. The third study (Chapter 5) proposes a method that allows test subjects to visually explore the state representation of their neural signal in real time. This is achieved by using a topology-preserving dimensionality reduction technique that allows to transform the neural data from the multidimensional representation used by the computer into a two-dimensional representation a human can grasp. The approach, the taxonomy, and the examples, present a strong case for the applicability of machine learning methods to automatic knowledge discovery in neuroscience.

The road ahead for artificial intelligence (AI) depended on and would be driven by human intentions, Prime Minister Narendra Modi said here today. He was speaking after dedicating the Wadhwani Institute for Artificial Intelligence in suburban Kalina to the nation. "It is our intention that will determine outcomes of AI," Modi said. "With every technological revolution, the scalability of technology has increased manifold. This has given humans increasingly more power," he said.

Adversarial examples--targeted, human-imperceptible modifications to a test input that cause a deep network to fail catastrophically--have taken the machine learning community by storm, with a large body of literature dedicated to understanding and preventing this phenomenon (see these surveys). Understanding why deep networks consistently make these mistakes and how to fix them is one way researchers hope to make progress towards more robust artificial intelligence. Randomized smoothing is a technique for certifying adversarial robustness whereby each prediction is accompanied by a radius in which the classifier's prediction is guaranteed to remain constant. The technique is based on ideas from differential privacy (DP): broadly, DP ensures that a prediction does not depend too much upon any given element of the input. In a similar manner, randomized smoothing certifies that a classification cannot be too sensitive to one particular aspect of a test point--this is achieved by convolving ("smoothing") the input with noise.

What are some of the challenges FIs face amid the growth of AI and machine learning with regards to privacy and ethics, and how can these be addressed? From 2-3 September, RegTech Asia 2020 brought together industry experts in an online forum to provide a comprehensive overview of the key regulatory issues impacting Asia-Pacific and the technology solutions that offer support. In a fireside chat, Regulation Asia's Nick Wakefield, Co-founder at Regulation Asia, spoke to UnionBank's Head of Artificial Intelligence & Data Policy, Maria Francesca Montes, about privacy and ethics concerns following the enormous growth of AI and machine learning, and the move to enhance regulatory oversight.

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number of successful prospective applications, the underlying mathematical models often remain elusive to interpretation by the human mind. There is a demand for ‘explainable’ deep learning methods to address the need for a new narrative of the machine language of the molecular sciences. This Review summarizes the most prominent algorithmic concepts of explainable artificial intelligence, and forecasts future opportunities, potential applications as well as several remaining challenges. We also hope it encourages additional efforts towards the development and acceptance of explainable artificial intelligence techniques. Drug discovery has recently profited greatly from the use of deep learning models. However, these models can be notoriously hard to interpret. In this Review, Jiménez-Luna and colleagues summarize recent approaches to use explainable artificial intelligence techniques in drug discovery.

In the wake of digitalization, the speed at which the framework conditions for companies are changing is accelerating dramatically. Innovative products and services are flooding the market, frequently being replaced just as quickly by "better" ones. New competitors are turning traditional industries on their heads and pitting themselves in the race against more established companies. To remain competitive going forward, it is crucial to ensure that internal processes run as efficiently as possible. In the context of digitalization, however, the requirements for business processes are changing, too.

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in their ability to favourably shift the distributions of molecular properties during optimization. We instead propose a novel Reinforcement Learning framework for molecular design in which an agent learns to directly optimize through a space of synthetically-accessible drug-like molecules. This becomes possible by defining transitions in our Markov Decision Process as chemical reactions, and allows us to leverage synthetic routes as an inductive bias. We validate our method by demonstrating that it outperforms existing state-of the art approaches in the optimization of pharmacologically-relevant objectives, while results on multi-objective optimization tasks suggest increased scalability to realistic pharmaceutical design problems.

Constrained motion planning is a challenging field of research, aiming for computationally efficient methods that can find a collision-free path connecting a given start and goal by transversing zero-volume constraint manifolds for a given planning problem. These planning problems come up surprisingly frequently, such as in robot manipulation for performing daily life assistive tasks. However, few solutions to constrained motion planning are available, and those that exist struggle with high computational time complexity in finding a path solution on the manifolds. To address this challenge, we present Constrained Motion Planning Networks X (CoMPNetX). It is a neural planning approach, comprising a conditional deep neural generator and discriminator with neural gradients-based fast projections to the constraint manifolds. We also introduce neural task and scene representations conditioned on which the CoMPNetX generates implicit manifold configurations to turbo-charge any underlying classical planner such as Sampling-based Motion Planning methods for quickly solving complex constrained planning tasks. We show that our method, equipped with any constrained-adherence technique, finds path solutions with high success rates and lower computation times than state-of-the-art traditional path-finding tools on various challenging scenarios.