For regression on the dataset, we perform leave-one-out cross validation. For the single solvents,865 we leave out one solvent at a time. For the full data, we leave out one solvent ramp at a time. We866 measure the performance of the model on each leave-one-out data split, then take the mean of their867 performance across the dataset. We exclude any experiments involving acetonitrile and acetic acid,868 due to the observed side-reactions.

Indoor air quality plays an essential role in the safety and well-being of occupants, especially in the context of airborne diseases. This paper introduces AeroSafe, a novel approach aimed at enhancing the efficacy of indoor air purification systems through a robotic cough emulator testbed and a digital-twins-based aerosol residence time analysis. Current portable air filters often overlook the concentrations of respiratory aerosols generated by coughs, posing a risk, particularly in high-exposure environments like healthcare facilities and public spaces. To address this gap, we present a robotic dual-agent physical emulator comprising a maneuverable mannequin simulating cough events and a portable air purifier autonomously responding to aerosols. The generated data from this emulator trains a digital twins model, combining a physics-based compartment model with a machine learning approach, using Long Short-Term Memory (LSTM) networks and graph convolution layers. Experimental results demonstrate the model's ability to predict aerosol concentration dynamics with a mean residence time prediction error within 35 seconds. The proposed system's real-time intervention strategies outperform static air filter placement, showcasing its potential in mitigating airborne pathogen risks.

Drug-target residence time, the duration of binding at a given protein target, has been shown in some protein families to be more significant for conferring efficacy than binding affinity. To carry out efficient optimization of residence time in drug discovery, machine learning models that can predict that value need to be developed. One of the main challenges with predicting residence time is the paucity of data. This chapter outlines all of the currently available ligand kinetic data, providing a repository that contains the largest publicly available source of GPCR-ligand kinetic data to date. To help decipher the features of kinetic data that might be beneficial to include in computational models for the prediction of residence time, the experimental evidence for properties that influence residence time are summarized.

We introduce a nonlinear stochastic model reduction technique for high-dimensional stochastic dynamical systems that have a low-dimensional invariant effective manifold with slow dynamics, and high-dimensional, large fast modes. Given only access to a black box simulator from which short bursts of simulation can be obtained, we estimate the invariant manifold, a process of the effective (stochastic) dynamics on it, and construct an efficient simulator thereof. These estimation steps can be performed on-the-fly, leading to efficient exploration of the effective state space, without losing consistency with the underlying dynamics. This construction enables fast and efficient simulation of paths of the effective dynamics, together with estimation of crucial features and observables of such dynamics, including the stationary distribution, identification of metastable states, and residence times and transition rates between them.

We study the problem of synthesizing a policy that maximizes the entropy of a Markov decision process (MDP) subject to a temporal logic constraint. Such a policy minimizes the predictability of the paths it generates, or dually, maximizes the continual exploration of different paths in an MDP while ensuring the satisfaction of a temporal logic specification. We first show that the maximum entropy of an MDP can be finite, infinite or unbounded. We provide necessary and sufficient conditions under which the maximum entropy of an MDP is finite, infinite or unbounded. We then present an algorithm to synthesize a policy that maximizes the entropy of an MDP. The proposed algorithm is based on a convex optimization problem and runs in time polynomial in the size of the MDP. We also show that maximizing the entropy of an MDP is equivalent to maximizing the entropy of the paths that reach a certain set of states in the MDP. Finally, we extend the algorithm to an MDP subject to a temporal logic specification. In numerical examples, we demonstrate the proposed method on different motion planning scenarios and illustrate that as the restrictions imposed on the paths by a specification increase, the maximum entropy decreases, which in turn, increases the predictability of paths.