In agent-based simulations, synthetic populations of agents are commonly used to represent the structure, behaviour, and interactions of individuals. However, generating a synthetic population that accurately reflects real population statistics is a challenging task, particularly when performed at scale. In this paper, we propose a multi objective combinatorial optimisation technique for large scale population synthesis. We demonstrate the effectiveness of our approach by generating a synthetic population for selected regions and validating it on contingency tables from real population data. Our approach supports complex hierarchical structures between individuals and households, is scalable to large populations and achieves minimal contigency table reconstruction error. Hence, it provides a useful tool for policymakers and researchers for simulating the dynamics of complex populations.

Lead optimization is a pivotal task in the drug design phase within the drug discovery lifecycle. The primary objective is to refine the lead compound to meet specific molecular properties for progression to the subsequent phase of development. In this work, we present an innovative approach, Latent Evolutionary Optimization for Molecule Generation (LEOMol), a generative modeling framework for the efficient generation of optimized molecules. LEOMol leverages Evolutionary Algorithms, such as Genetic Algorithm and Differential Evolution, to search the latent space of a Variational AutoEncoder (VAE). This search facilitates the identification of the target molecule distribution within the latent space. Our approach consistently demonstrates superior performance compared to previous state-of-the-art models across a range of constrained molecule generation tasks, outperforming existing models in all four sub-tasks related to property targeting. Additionally, we suggest the importance of including toxicity in the evaluation of generative models. Furthermore, an ablation study underscores the improvements that our approach provides over gradient-based latent space optimization methods. This underscores the effectiveness and superiority of LEOMol in addressing the inherent challenges in constrained molecule generation while emphasizing its potential to propel advancements in drug discovery.

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO

We applied machine learning to the unmet medical need of rapid and accurate diagnosis and prognosis of acute infections and sepsis in emergency departments. Our solution consists of a Myrna (TM) Instrument and embedded TriVerity (TM) classifiers. The instrument measures abundances of 29 messenger RNAs in patient's blood, subsequently used as features for machine learning. The classifiers convert the input features to an intuitive test report comprising the separate likelihoods of (1) a bacterial infection (2) a viral infection, and (3) severity (need for Intensive Care Unit-level care). In internal validation, the system achieved AUROC = 0.83 on the three-class disease diagnosis (bacterial, viral, or non-infected) and AUROC = 0.77 on binary prognosis of disease severity. The Myrna, TriVerity system was granted breakthrough device designation by the United States Food and Drug Administration (FDA). This engineering manuscript teaches the standard and novel machine learning methods used to translate an academic research concept to a clinical product aimed at improving patient care, and discusses lessons learned.

With the advent of 6G technology, the demand for efficient and intelligent systems in industrial applications has surged, driving the need for advanced solutions in target localization. Utilizing swarm robots to locate unknown targets involves navigating increasingly complex environments. Digital Twinning (DT) offers a robust solution by creating a virtual replica of the physical world, which enhances the swarm's navigation capabilities. Our framework leverages DT and integrates Swarm Intelligence to store physical map information in the cloud, enabling robots to efficiently locate unknown targets. The simulation results demonstrate that the DT framework, augmented by Swarm Intelligence, significantly improves target location efficiency in obstacle-rich environments compared to traditional methods. This research underscores the potential of combining DT and Swarm Intelligence to advance the field of robotic navigation and target localization in complex industrial settings.

This paper introduces a state-machine model for a multi-modal, multi-robot environmental sensing algorithm tailored to dynamic real-world settings. The algorithm uniquely combines two exploration strategies for gas source localization and mapping: (1) an initial exploration phase using multi-robot coverage path planning with variable formations for early gas field indication; and (2) a subsequent active sensing phase employing multi-robot swarms for precise field estimation. The state machine governs the transition between these two phases. During exploration, a coverage path maximizes the visited area while measuring gas concentration and estimating the initial gas field at predefined sample times. In the active sensing phase, mobile robots in a swarm collaborate to select the next measurement point, ensuring coordinated and efficient sensing. System validation involves hardware-in-the-loop experiments and real-time tests with a radio source emulating a gas field. The approach is benchmarked against state-of-the-art single-mode active sensing and gas source localization techniques. Evaluation highlights the multi-modal switching approach's ability to expedite convergence, navigate obstacles in dynamic environments, and significantly enhance gas source location accuracy. The findings show a 43% reduction in turnaround time, a 50% increase in estimation accuracy, and improved robustness of multi-robot environmental sensing in cluttered scenarios without collisions, surpassing the performance of conventional active sensing strategies.

We present a multi-scale differentiable brain modeling workflow utilizing BrainPy, a unique differentiable brain simulator that combines accurate brain simulation with powerful gradient-based optimization. We leverage this capability of BrainPy across different brain scales. At the single-neuron level, we implement differentiable neuron models and employ gradient methods to optimize their fit to electrophysiological data. On the network level, we incorporate connectomic data to construct biologically constrained network models. Finally, to replicate animal behavior, we train these models on cognitive tasks using gradient-based learning rules. Experiments demonstrate that our approach achieves superior performance and speed in fitting generalized leaky integrate-and-fire and Hodgkin-Huxley single neuron models. Additionally, training a biologically-informed network of excitatory and inhibitory spiking neurons on working memory tasks successfully replicates observed neural activity and synaptic weight distributions. Overall, our differentiable multi-scale simulation approach offers a promising tool to bridge neuroscience data across electrophysiological, anatomical, and behavioral scales.

For over half a century, robot design has been a costly and labor-intensive process, requiring extensive human efforts from initial sketches to detailed modeling, prototyping, controller design, manufacturing, and testing. This traditional approach has significant limitations, such as prohibitive costs, lengthy development cycles, and constraints on innovation bounded by human imagination and manual capabilities. However, advancements in automated robot design [1, 2, 3, 4] promise to revolutionize this landscape. By automating key aspects Figure 1: Text2Robot creates physical robots of the design process, we can drastically reduce from user-specified text prompts and performance development time and costs, allowing industries preferences while considering realworld to rapidly produce specialized robots and enabling electronics and manufacturability.

In this paper, we formulate the hyperparameter tuning problem in machine learning as a bilevel program. The bilevel program is solved using a micro genetic algorithm that is enhanced with a linear program. While the genetic algorithm searches over discrete hyperparameters, the linear program enhancement allows hyper local search over continuous hyperparameters. The major contribution in this paper is the formulation of a linear program that supports fast search over continuous hyperparameters, and can be integrated with any hyperparameter search technique. It can also be applied directly on any trained machine learning or deep learning model for the purpose of fine-tuning. We test the performance of the proposed approach on two datasets, MNIST and CIFAR-10. Our results clearly demonstrate that using the linear program enhancement offers significant promise when incorporated with any population-based approach for hyperparameter tuning.

Quantum computing is regarded as a promising paradigm that may overcome the current computational power bottlenecks in the post-Moore era. The increasing maturity of quantum processors, especially superconducting ones, provides more possibilities for the development and implementation of quantum algorithms. As the crucial stages for quantum algorithm implementation, the logic circuit design and quantum compiling have also received significant attention, which covers key technologies such as quantum logic circuit synthesis (also widely known as quantum architecture search) and optimization, as well as qubit mapping and routing. Recent studies suggest that the scale and precision of related algorithms are steadily increasing, especially with the integration of artificial intelligence methods. In this survey, we systematically review and summarize a vast body of literature, exploring the feasibility of an integrated design and optimization scheme that spans from the algorithmic level to quantum hardware, combining the steps of logic circuit design and compilation optimization. Leveraging the exceptional cognitive and learning capabilities of AI algorithms, one can reduce manual design costs, enhance the precision and efficiency of execution, and facilitate the implementation and validation of the superiority of quantum algorithms on hardware.