Materials science has historically depended on a blend of experimental methods and theoretical modelling to identify and create new materials with specific properties. Nevertheless, these processes may require considerable time and resources, and are frequently constrained by the intricacy of material systems. The rise of artificial intelligence (AI), particularly machine learning, has revolutionised materials science by offering powerful tools that accelerate the discovery, design, and characterisation of novel materials. This chapter emphasises the latest developments in AI applications in materials science for drug discovery. Artificial Intelligence is proficient at analysing intricate data, enhancing processes, and developing drug candidates, whereas quantum systems enable unparalleled molecular simulations, highly sensitive sensing, and accurate physical control. Applications in drug discovery are emphasised, encompassing molecular property prediction and molecular generation. This chapter focuses on technologies such as Nanomaterials, Biomaterials, Polymers, Metal-Organic Frameworks (MOFs), Hydrogels, and Smart Materials. This chapter emphasises the advantages of quantum technology in drug discovery: enhanced accuracy in molecular simulations, Accelerated drug screening, better comprehension of reactions, and Tailored medicine. Additionally, the challenges include: hardware limitations, the high cost of error correction, the maturity of algorithms, integration with classical methods, and issues related to cost and accessibility.
Overview: Federated Learning (FL) is a type of machine learning in which multiple clients use their own data to train a model. This does not require sending the raw data from each client to a central server. However, FL is currently very vulnerable to several types of attacks, including inference, model inversion, and membership inference. In this study, we have implemented a comprehensive experimental framework for analysing FL performance using standard FL aggregation protocols FedAvg, FedProx, and SCAFFOLD in conjunction with Differential Privacy (DP) mechanisms; specifically, the Gaussian noise mechanism with Rényi Differential Privacy (RDP) accountants. Our experiments all used K = 100 simulated clients, with heterogeneous data distribution across the entire federation (non-IID), and the respective clean datasets used were MNIST and CIFAR-10. For example, in our IID scenarios, our DP-FedAvg protocol achieved an accuracy of 84.9% on MNIST with ε = 1.0 and δ = 10^-5 (i.e., no privacy guarantees and 92.6% reuse of the same parameters). This corresponds to a 7.7-percentage-point trade-off in accuracy for provable privacy. In our non-IID scenario, we achieved an accuracy of 72.8% for the exact same privacy parameters and an LDA αᴸᴸᴸ = 0.5. We systematically analyse how various combinations of clipping norms on gradients, noise multipliers, and client participation rates converged. All results have been reported as-is, along with the associated standard deviation across each of the five independent sample runs that we performed using different random seed values. Finally, our framework will assist practitioners deploying privacy-friendly FL within either healthcare, banking, or Internet of Things environments.