In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional electronic-structure methods. One of the most promising applications is the construction of ML-based force fields (FFs), with the aim to narrow the gap between the accuracy of ab initio methods and the efficiency of classical FFs. The key idea is to learn the statistical relation between chemical structure and potential energy without relying on a preconceived notion of fixed chemical bonds or knowledge about the relevant interactions. Such universal ML approximations are in principle only limited by the quality and quantity of the reference data used to train them. This review gives an overview of applications of ML-FFs and the chemical insights that can be obtained from them. The core concepts underlying ML-FFs are described in detail and a step-by-step guide for constructing and testing them from scratch is given. The text concludes with a discussion of the challenges that remain to be overcome by the next generation of ML-FFs.

Trust is a central component of the interaction between people and AI, in that 'incorrect' levels of trust may cause misuse, abuse or disuse of the technology. But what, precisely, is the nature of trust in AI? What are the prerequisites and goals of the cognitive mechanism of trust, and how can we cause these prerequisites and goals, or assess whether they are being satisfied in a given interaction? This work aims to answer these questions. We discuss a model of trust inspired by, but not identical to, sociology's interpersonal trust (i.e., trust between people). This model rests on two key properties of the vulnerability of the user and the ability to anticipate the impact of the AI model's decisions. We incorporate a formalization of 'contractual trust', such that trust between a user and an AI is trust that some implicit or explicit contract will hold, and a formalization of 'trustworthiness' (which detaches from the notion of trustworthiness in sociology), and with it concepts of 'warranted' and 'unwarranted' trust. We then present the possible causes of warranted trust as intrinsic reasoning and extrinsic behavior, and discuss how to design trustworthy AI, how to evaluate whether trust has manifested, and whether it is warranted. Finally, we elucidate the connection between trust and XAI using our formalization.

Energy-Based Models (EBMs) present a flexible and appealing way to represent uncertainty. Despite recent advances, training EBMs on high-dimensional data remains a challenging problem as the state-of-the-art approaches are costly, unstable, and require considerable tuning and domain expertise to apply successfully. In this work, we present a simple method for training EBMs at scale which uses an entropy-regularized generator to amortize the MCMC sampling typically used in EBM training. We improve upon prior MCMC-based entropy regularization methods with a fast variational approximation. We demonstrate the effectiveness of our approach by using it to train tractable likelihood models. Next, we apply our estimator to the recently proposed Joint Energy Model (JEM), where we match the original performance with faster and stable training. This allows us to extend JEM models to semi-supervised classification on tabular data from a variety of continuous domains.

Benchmarks such as GLUE have helped drive advances in NLP by incentivizing the creation of more accurate models. While this leaderboard paradigm has been remarkably successful, a historical focus on performance-based evaluation has been at the expense of other qualities that the NLP community values in models, such as compactness, fairness, and energy efficiency. In this opinion paper, we study the divergence between what is incentivized by leaderboards and what is useful in practice through the lens of microeconomic theory. We frame both the leaderboard and NLP practitioners as consumers and the benefit they get from a model as its utility to them. With this framing, we formalize how leaderboards -- in their current form -- can be poor proxies for the NLP community at large. For example, a highly inefficient model would provide less utility to practitioners but not to a leaderboard, since it is a cost that only the former must bear. To allow practitioners to better estimate a model's utility to them, we advocate for more transparency on leaderboards, such as the reporting of statistics that are of practical concern (e.g., model size, energy efficiency, and inference latency).

Deep reinforcement learning (DRL) is an emerging methodology that is transforming the way many complicated transportation decision-making problems are tackled. Researchers have been increasingly turning to this powerful learning-based methodology to solve challenging problems across transportation fields. While many promising applications have been reported in the literature, there remains a lack of comprehensive synthesis of the many DRL algorithms and their uses and adaptations. The objective of this paper is to fill this gap by conducting a comprehensive, synthesized review of DRL applications in transportation. We start by offering an overview of the DRL mathematical background, popular and promising DRL algorithms, and some highly effective DRL extensions. Building on this overview, a systematic investigation of about 150 DRL studies that have appeared in the transportation literature, divided into seven different categories, is performed. Building on this review, we continue to examine the applicability, strengths, shortcomings, and common and application-specific issues of DRL techniques with regard to their applications in transportation. In the end, we recommend directions for future research and present available resources for actually implementing DRL.

We consider a pursuit-evasion game [11] played between two agents, 'Blue' (the pursuer) and 'Red' (the evader), over $T$ time steps. Red aims to attack Blue's territory. Blue's objective is to intercept Red by time $T$ and thereby limit the success of Red's attack. Blue must plan its pursuit trajectory by choosing parameters that determine its course of movement (speed and angle in our setup) such that it intercepts Red by time $T$. We show that Blue's path-planning problem in pursuing Red, can be posed as a sequential decision making problem under uncertainty. Blue's unawareness of Red's action policy renders the analytic dynamic programming approach intractable for finding the optimal action policy for Blue. In this work, we are interested in exploring data-driven approaches to the policy optimization problem that Blue faces. We apply generative machine learning (ML) approaches to learn optimal action policies for Blue. This highlights the ability of generative ML model to learn the relevant implicit representations for the dynamics of simulated pursuit-evasion games. We demonstrate the effectiveness of our modeling approach via extensive statistical assessments. This work can be viewed as a preliminary step towards further adoption of generative modeling approaches for addressing policy optimization problems that arise in the context of multi-agent learning and planning [1].

In this meetup, we will learn how AI, in particular, Reinforcement Learning learns to play games. We will provide an overview of Monte Carlo methods, including prediction & control. Then see how we can use this to play the game of Black Jack with no user input. Have your Laptops ready as this meetup is hands-on.

In this meetup, we will learn how AI, in particular, Reinforcement Learning learns to play games. We will provide an overview of Monte Carlo methods, including prediction and control. Then see how we can use this to play the game of Black Jack with no user input. Have your Laptops ready as this meetup is hands-on.

Diagnosis of Parkinson's disease (PD) is commonly based on medical observations and assessment of clinical signs, including the characterization of a variety of motor symptoms. However, traditional diagnostic approaches may suffer from subjectivity as they rely on the evaluation of movements that are sometimes subtle to human eyes and therefore difficult to classify, leading to possible misclassification. In the meantime, early non-motor symptoms of PD may be mild and can be caused by many other conditions. Therefore, these symptoms are often overlooked, making diagnosis of PD at an early stage challenging. To address these difficulties and to refine the diagnosis and assessment procedures of PD, machine learning methods have been implemented for the classification of PD and healthy controls or patients with similar clinical presentations (e.g., movement disorders or other Parkinsonian syndromes). To provide a comprehensive overview of data modalities and machine learning methods that have been used in the diagnosis and differential diagnosis of PD, in this study, we conducted a systematic literature review of studies published until February 14, 2020, using the PubMed and IEEE Xplore databases. A total of 209 studies were included, extracted for relevant information and presented in this systematic review, with an investigation of their aims, sources of data, types of data, machine learning methods and associated outcomes. These studies demonstrate a high potential for adaptation of machine learning methods and novel biomarkers in clinical decision making, leading to increasingly systematic, informed diagnosis of PD.

This paper investigates the use of nonparametric kernel-regression to obtain a tasksimilarity aware meta-learning algorithm. Our hypothesis is that the use of tasksimilarity helps meta-learning when the available tasks are limited and may contain outlier/ dissimilar tasks. While existing meta-learning approaches implicitly assume the tasks as being similar, it is generally unclear how this task-similarity could be quantified and used in the learning. As a result, most popular metalearning approaches do not actively use the similarity/dissimilarity between the tasks, but rely on availability of huge number of tasks for their working. Our contribution is a novel framework for meta-learning that explicitly uses task-similarity in the form of kernels and an associated meta-learning algorithm. We model the task-specific parameters to belong to a reproducing kernel Hilbert space where the kernel function captures the similarity across tasks. The proposed algorithm iteratively learns a meta-parameter which is used to assign a task-specific descriptor for every task. The task descriptors are then used to quantify the task-similarity through the kernel function. We show how our approach conceptually generalizes the popular meta-learning approaches of model-agnostic meta-learning (MAML) and Meta-stochastic gradient descent (Meta-SGD) approaches. Numerical experiments with regression tasks show that our algorithm outperforms these approaches when the number of tasks is limited, even in the presence of outlier or dissimilar tasks. This supports our hypothesis that task-similarity helps improve the metalearning performance in task-limited and adverse settings.