Selectively decentralized reinforcement learning

Indiana University-Purdue University Indianapolis (IUPUI)The main contributions in this thesis include the selectively decentralized method in solving multi-agent reinforcement learning problems and the discretized Markov-decision-process (MDP) algorithm to compute the sub-optimal learning policy in completely unknown learning and control problems. These contributions tackle several challenges in multi-agent reinforcement learning: the unknown and dynamic nature of the learning environment, the difficulty in computing the closed-form solution of the learning problem, the slow learning performance in large-scale systems, and the questions of how/when/to whom the learning agents should communicate among themselves. Through this thesis, the selectively decentralized method, which evaluates all of the possible communicative strategies, not only increases the learning speed, achieves better learning goals but also could learn the communicative policy for each learning agent. Compared to the other state-of-the-art approaches, this thesis’s contributions offer two advantages. First, the selectively decentralized method could incorporate a wide range of well-known algorithms, including the discretized MDP, in single-agent reinforcement learning; meanwhile, the state-of-the-art approaches usually could be applied for one class of algorithms. Second, the discretized MDP algorithm could compute the sub-optimal learning policy when the environment is described in general nonlinear format; meanwhile, the other state-of-the-art approaches often assume that the environment is in limited format, particularly in feedback-linearization form. This thesis also discusses several alternative approaches for multi-agent learning, including Multidisciplinary Optimization. In addition, this thesis shows how the selectively decentralized method could successfully solve several real-worlds problems, particularly in mechanical and biological systems

Artificial Intelligence-Based Drug Design and Discovery

The drug discovery process from hit-to-lead has been a challenging task that requires simultaneously optimizing numerous factors from maximizing compound activity, efficacy to minimizing toxicity and adverse reactions. Recently, the advance of artificial intelligence technique enables drugs to be efficiently purposed in silico prior to chemical synthesis and experimental evaluation. In this chapter, we present fundamental concepts of artificial intelligence and their application in drug design and discovery. The emphasis will be on machine learning and deep learning, which demonstrated extensive utility in many branches of computer-aided drug discovery including de novo drug design, QSAR (Quantitative Structure–Activity Relationship) analysis, drug repurposing and chemical space visualization. We will demonstrate how artificial intelligence techniques can be leveraged for developing chemoinformatics pipelines and presented with real-world case studies and practical applications in drug design and discovery. Finally, we will discuss limitations and future direction to guide this rapidly evolving field

Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs

For Artificial Intelligence to have a greater impact in biology and medicine, it is crucial that recommendations are both accurate and transparent. In other domains, a neurosymbolic approach of multi-hop reasoning on knowledge graphs has been shown to produce transparent explanations. However, there is a lack of research applying it to complex biomedical datasets and problems. In this paper, the approach is explored for drug discovery to draw solid conclusions on its applicability. For the first time, we systematically apply it to multiple biomedical datasets and recommendation tasks with fair benchmark comparisons. The approach is found to outperform the best baselines by 21.7% on average whilst producing novel, biologically relevant explanations

Machine learning techniques for personalised medicine approaches in immune-mediated chronic inflammatory diseases: Applications and challenges

In the past decade, the emergence of machine learning (ML) applications has led to significant advances towards implementation of personalised medicine approaches for improved health care, due to the exceptional performance of ML models when utilising complex big data. The immune-mediated chronic inflammatory diseases are a group of complex disorders associated with dysregulated immune responses resulting in inflammation affecting various organs and systems. The heterogeneous nature of these diseases poses great challenges for tailored disease management and addressing unmet patient needs. Applying novel ML techniques to the clinical study of chronic inflammatory diseases shows promising results and great potential for precision medicine applications in clinical research and practice. In this review, we highlight the clinical applications of various ML techniques for prediction, diagnosis and prognosis of autoimmune rheumatic diseases, inflammatory bowel disease, autoimmune chronic kidney disease, and multiple sclerosis, as well as ML applications for patient stratification and treatment selection. We highlight the use of ML in drug development, including target identification, validation and drug repurposing, as well as challenges related to data interpretation and validation, and ethical concerns related to the use of artificial intelligence in clinical research