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.

Expert search aims to find and rank experts based on a user's query. In academia, retrieving experts is an efficient way to navigate through a large amount of academic knowledge. Here, we study how different distributed representations of academic papers (i.e. embeddings) impact academic expert retrieval. We use the Microsoft Academic Graph dataset and experiment with different configurations of a document-centric voting model for retrieval. In particular, we explore the impact of the use of contextualized embeddings on search performance. We also present results for paper embeddings that incorporate citation information through retrofitting. Additionally, experiments are conducted using different techniques for assigning author weights based on author order. We observe that using contextual embeddings produced by a transformer model trained for sentence similarity tasks produces the most effective paper representations for document-centric expert retrieval. However, retrofitting the paper embeddings and using elaborate author contribution weighting strategies did not improve retrieval performance.

Using Deep Learning DC-GAN to add featured effect on anything. After my final project submission and earning a Certificate of Accomplishment in the course I just want to share with you what I did. May be this could help someone well understand and use DCGAN. For this project I chose to create an application to wear eyeglasses or hats to people without glasses or hats, using DCGAN (Deep Convolutional Generative Adversarial Networks) and hat or/and eyeglass vectors through the VGG model network we used during the course. DC-GAN uses AutoEncoder (AE) and GAN (Generative Adversarial Networks) to generate a featured output according to the input you fit in it.

For businesses, one consequence of the COVID-19 crisis has been a rapid switch to the use of digital technologies. Digitalizing an organisation can provide a competitive advantage by doing things better, faster, and cheaper and businesses and economies have been discussing for years how to capture the full opportunities that digital technologies can offer. In this framework, the Cork Smart Gateway webinar would like to introduce the theme of Artificial Intelligence adoption in businesses. The term “Artificial Intelligence” refers to a specific field of computer science that focuses on creating systems capable of gathering data and making decisions and/or solving problems. Thanks to AI, we have seen predictions going from guesswork to a science and AI and machine learning’s ability to analyse massive data sets have given businesses and projects the capacity to predict behaviours, weigh variables, judge potential outcomes, and to also discover, classify and protect unstructured data. The Cork Smart Gateway webinar aims to present an overview of recent innovation in Artificial Intelligence, their technical developments and impact on the economy, society and public services. The webinar will also showcase the use of AI by two companies that have contributed to the local economy and development of a project in collaboration with Cork County Council. The webinar will feature industry and academic speakers from two Irish start-ups and the Insight Centre at University College Cork and the Nimbus Research Centre.

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).