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Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering.

Assessing tumor response to systemic therapies is one of the main applications of PET/CT. Routinely, only a small subset of index lesions out of multiple lesions is analyzed. However, this operator dependent selection may bias the results due to possible significant inter-metastatic heterogeneity of response to therapy. Automated, AI based approaches for lesion tracking hold promise in enabling the analysis of many more lesions and thus providing a better assessment of tumor response. This work introduces a Siamese CNN approach for lesion tracking between PET/CT scans. Our approach is applied on the laborious task of tracking a high number of bone lesions in full-body baseline and follow-up [68Ga]Ga- or [18F]F-PSMA PET/CT scans after two cycles of [177Lu]Lu-PSMA therapy of metastatic castration resistant prostate cancer patients. Data preparation includes lesion segmentation and affine registration. Our algorithm extracts suitable lesion patches and forwards them into a Siamese CNN trained to classify the lesion patch pairs as corresponding or non-corresponding lesions. Experiments have been performed with different input patch types and a Siamese network in 2D and 3D. The CNN model successfully learned to classify lesion assignments, reaching a lesion tracking accuracy of 83 % in its best configuration with an AUC = 0.91. For remaining lesions the pipeline accomplished a re-identification rate of 89 %. We proved that a CNN may facilitate the tracking of multiple lesions in PSMA PET/CT scans. Future clinical studies are necessary if this improves the prediction of the outcome of therapies.

Data augmentation is widely applied and has shown its benefits in different machine learning tasks. However, as recently observed in some downstream tasks, data augmentation may introduce an unfair impact on classifications. While it can improve the performance of some classes, it can actually be detrimental for other classes, which can be problematic in some application domains. In this paper, to counteract this phenomenon, we propose a FAir Classification approach with a Two-player game (FACT). We first formulate the training of a classifier with data augmentation as a fair optimization problem, which can be further written as an adversarial two-player game. Following this formulation, we propose a novel multiplicative weight optimization algorithm, for which we theoretically prove that it can converge to a solution that is fair over classes. Interestingly, our formulation also reveals that this fairness issue over classes is not due to data augmentation only, but is in fact a general phenomenon. Our empirical experiments demonstrate that the performance of our learned classifiers is indeed more fairly distributed over classes in five datasets, with only limited impact on the average accuracy.

The widespread use of Markov Chain Monte Carlo (MCMC) methods for high-dimensional applications has motivated research into the scalability of these algorithms with respect to the dimension of the problem. Despite this, numerous problems concerning output analysis in high-dimensional settings have remained unaddressed. We present novel quantitative Gaussian approximation results for a broad range of MCMC algorithms. Notably, we analyse the dependency of the obtained approximation errors on the dimension of both the target distribution and the feature space. We demonstrate how these Gaussian approximations can be applied in output analysis. This includes determining the simulation effort required to guarantee Markov chain central limit theorems and consistent variance estimation in high-dimensional settings. We give quantitative convergence bounds for termination criteria and show that the termination time of a wide class of MCMC algorithms scales polynomially in dimension while ensuring a desired level of precision. Our results offer guidance to practitioners for obtaining appropriate standard errors and deciding the minimum simulation effort of MCMC algorithms in both multivariate and high-dimensional settings.

Science and Engineering applications are typically associated with expensive optimization problems to identify optimal design solutions and states of the system of interest. Bayesian optimization and active learning compute surrogate models through efficient adaptive sampling schemes to assist and accelerate this search task toward a given optimization goal. Both those methodologies are driven by specific infill/learning criteria which quantify the utility with respect to the set goal of evaluating the objective function for unknown combinations of optimization variables. While the two fields have seen an exponential growth in popularity in the past decades, their dualism and synergy have received relatively little attention to date. This paper discusses and formalizes the synergy between Bayesian optimization and active learning as symbiotic adaptive sampling methodologies driven by common principles. In particular, we demonstrate this unified perspective through the formalization of the analogy between the Bayesian infill criteria and active learning criteria as driving principles of both the goal-driven procedures. To support our original perspective, we propose a general classification of adaptive sampling techniques to highlight similarities and differences between the vast families of adaptive sampling, active learning, and Bayesian optimization. Accordingly, the synergy is demonstrated mapping the Bayesian infill criteria with the active learning criteria, and is formalized for searches informed by both a single information source and multiple levels of fidelity. In addition, we provide guidelines to apply those learning criteria investigating the performance of different Bayesian schemes for a variety of benchmark problems to highlight benefits and limitations over mathematical properties that characterize real-world applications.

We investigate fine-grained algorithmic aspects of identification problems in graphs and set systems, with a focus on Locating-Dominating Set and Test Cover. We prove the (tight) conditional lower bounds for these problems when parameterized by treewidth and solution as. Formally, \textsc{Locating-Dominating Set} (respectively, \textsc{Test Cover}) parameterized by the treewidth of the input graph (respectively, of the natural auxiliary graph) does not admit an algorithm running in time $2^{2^{o(tw)}} \cdot poly(n)$ (respectively, $2^{2^{o(tw)}} \cdot poly(|U| + |\mathcal{F}|))$. This result augments the small list of NP-Complete problems that admit double exponential lower bounds when parameterized by treewidth. Then, we first prove that \textsc{Locating-Dominating Set} does not admit an algorithm running in time $2^{o(k^2)} \cdot poly(n)$, nor a polynomial time kernelization algorithm that reduces the solution size and outputs a kernel with $2^{o(k)}$ vertices, unless the \ETH\ fails. To the best of our knowledge, \textsc{Locating-Dominating Set} is the first problem that admits such an algorithmic lower-bound (with a quadratic function in the exponent) when parameterized by the solution size. Finally, we prove that \textsc{Test Cover} does not admit an algorithm running in time $2^{2^{o(k)}} \cdot poly(|U| + |\mathcal{F}|)$. This is also a rare example of the problem that admits a double exponential lower bound when parameterized by the solution size. We also present algorithms whose running times match the above lower bounds.

Model predictive control (MPC) has been applied to many platforms in robotics and autonomous systems for its capability to predict a system's future behavior while incorporating constraints that a system may have. To enhance the performance of a system with an MPC controller, one can manually tune the MPC's cost function. However, it can be challenging due to the possibly high dimension of the parameter space as well as the potential difference between the open-loop cost function in MPC and the overall closed-loop performance metric function. This paper presents DiffTune-MPC, a novel learning method, to learn the cost function of an MPC in a closed-loop manner. The proposed framework is compatible with the scenario where the time interval for performance evaluation and MPC's planning horizon have different lengths. We show the auxiliary problem whose solution admits the analytical gradients of MPC and discuss its variations in different MPC settings, including nonlinear MPCs that are solved using sequential quadratic programming. Simulation results demonstrate the learning capability of DiffTune-MPC and the generalization capability of the learned MPC parameters.

Software product lines (SPL) have emerged as a pivotal paradigm in software engineering, enabling the efficient development of variant-rich software systems. Consistently updating these systems, often through over-the-air updates, enables the continuous integration of new features and bug fixes, ensuring the system remains up to date throughout its entire lifecycle. However, evolving such complex systems is an error prone task, leading to a phenomenon known as erosion. This phenomenon significantly impacts the efficiency and longevity of software systems, presenting a formidable challenge for manufacturers of variant-rich software systems, such as in the automotive domain. While existing studies concentrate on the evolutionary planning of variant-rich software systems, there is a noticeable lack of research addressing the problem of erosion. In this paper, we conduct an in-depth exploration of the erosion phenomena within variant-rich software systems. We begin by highlighting the significance of controlling erosion in extensive variant-rich software systems. Subsequently, we address the current challenges regarding tackling erosion, including issues such as the lack of a consensus on understanding and defining erosion, as well as the early detection and elimination. Finally, we outline a first approach aimed at tackling erosion in variant-rich software systems.

This paper surveys research works in the quickly advancing field of instruction tuning (IT), a crucial technique to enhance the capabilities and controllability of large language models (LLMs). Instruction tuning refers to the process of further training LLMs on a dataset consisting of \textsc{(instruction, output)} pairs in a supervised fashion, which bridges the gap between the next-word prediction objective of LLMs and the users' objective of having LLMs adhere to human instructions. In this work, we make a systematic review of the literature, including the general methodology of IT, the construction of IT datasets, the training of IT models, and applications to different modalities, domains and applications, along with an analysis on aspects that influence the outcome of IT (e.g., generation of instruction outputs, size of the instruction dataset, etc). We also review the potential pitfalls of IT along with criticism against it, along with efforts pointing out current deficiencies of existing strategies and suggest some avenues for fruitful research.

Face recognition technology has advanced significantly in recent years due largely to the availability of large and increasingly complex training datasets for use in deep learning models. These datasets, however, typically comprise images scraped from news sites or social media platforms and, therefore, have limited utility in more advanced security, forensics, and military applications. These applications require lower resolution, longer ranges, and elevated viewpoints. To meet these critical needs, we collected and curated the first and second subsets of a large multi-modal biometric dataset designed for use in the research and development (R&D) of biometric recognition technologies under extremely challenging conditions. Thus far, the dataset includes more than 350,000 still images and over 1,300 hours of video footage of approximately 1,000 subjects. To collect this data, we used Nikon DSLR cameras, a variety of commercial surveillance cameras, specialized long-rage R&D cameras, and Group 1 and Group 2 UAV platforms. The goal is to support the development of algorithms capable of accurately recognizing people at ranges up to 1,000 m and from high angles of elevation. These advances will include improvements to the state of the art in face recognition and will support new research in the area of whole-body recognition using methods based on gait and anthropometry. This paper describes methods used to collect and curate the dataset, and the dataset's characteristics at the current stage.