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Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core problem of computational chemistry. However, the combinatorial complexity of this problem makes it intractable to find exact solutions, except for very small systems. The idea of quantum computing originated from this computational challenge in simulating quantum-mechanics. We propose an end-to-end quantum chemistry pipeline based on the variational quantum eigensolver (VQE) algorithm and integrated with both HPC-based simulators and a trapped-ion quantum computer. Our platform orchestrates hundreds of simulation jobs on compute resources to efficiently complete a set of ab initio chemistry experiments with a wide range of parameterization. Per- and poly-fluoroalkyl substances (PFAS) are a large family of human-made chemicals that pose a major environmental and health issue globally. Our simulations includes breaking a Carbon-Fluorine bond in trifluoroacetic acid (TFA), a common PFAS chemical. This is a common pathway towards destruction and removal of PFAS. Molecules are modeled on both a quantum simulator and a trapped-ion quantum computer, specifically IonQ Aria. Using basic error mitigation techniques, the 11-qubit TFA model (56 entangling gates) on IonQ Aria yields near-quantitative results with milli-Hartree accuracy. Our novel results show the current state and future projections for quantum computing in solving the electronic structure problem, push the boundaries for the VQE algorithm and quantum computers, and facilitates development of quantum chemistry workflows.

We propose to extract meaning representations from autoregressive language models by considering the distribution of all possible trajectories extending an input text. This strategy is prompt-free, does not require fine-tuning, and is applicable to any pre-trained autoregressive model. Moreover, unlike vector-based representations, distribution-based representations can also model asymmetric relations (e.g., direction of logical entailment, hypernym/hyponym relations) by using algebraic operations between likelihood functions. These ideas are grounded in distributional perspectives on semantics and are connected to standard constructions in automata theory, but to our knowledge they have not been applied to modern language models. We empirically show that the representations obtained from large models align well with human annotations, outperform other zero-shot and prompt-free methods on semantic similarity tasks, and can be used to solve more complex entailment and containment tasks that standard embeddings cannot handle. Finally, we extend our method to represent data from different modalities (e.g., image and text) using multimodal autoregressive models.

A recent development in Bayesian optimization is the use of local optimization strategies, which can deliver strong empirical performance on high-dimensional problems compared to traditional global strategies. The "folk wisdom" in the literature is that the focus on local optimization sidesteps the curse of dimensionality; however, little is known concretely about the expected behavior or convergence of Bayesian local optimization routines. We first study the behavior of the local approach, and find that the statistics of individual local solutions of Gaussian process sample paths are surprisingly good compared to what we would expect to recover from global methods. We then present the first rigorous analysis of such a Bayesian local optimization algorithm recently proposed by M\"uller et al. (2021), and derive convergence rates in both the noisy and noiseless settings.

We study the asymptotic learning rates under linear and log-linear combination rules of belief vectors in a distributed hypothesis testing problem. We show that under both combination strategies, agents are able to learn the truth exponentially fast, with a faster rate under log-linear fusion. We examine the gap between the rates in terms of network connectivity and information diversity. We also provide closed-form expressions for special cases involving federated architectures and exchangeable networks.

A central component of rational behavior is logical inference: the process of determining which conclusions follow from a set of premises. Psychologists have documented several ways in which humans' inferences deviate from the rules of logic. Do language models, which are trained on text generated by humans, replicate these biases, or are they able to overcome them? Focusing on the case of syllogisms -- inferences from two simple premises, which have been studied extensively in psychology -- we show that larger models are more logical than smaller ones, and also more logical than humans. At the same time, even the largest models make systematic errors, some of which mirror human reasoning biases such as ordering effects and logical fallacies. Overall, we find that language models mimic the human biases included in their training data, but are able to overcome them in some cases.

Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the properties of particulates, although, the correct representation of the nonspherical particle shape is crucial for a number of applications. In this work we describe the implementation of clumps, i.e. assemblies of rigidly connected spherical particles, which can approximate given nonspherical shapes, within the \textit{MercuryDPM} particle dynamics code. \textit{MercuryDPM} contact detection algorithm is particularly efficient for polydisperse particle systems, which is essential for multilevel clumps approximating complex surfaces. We employ the existing open-source \texttt{CLUMP} library to generate clump particles. We detail the pre-processing tools providing necessary initial data, as well as the necessary adjustments of the algorithms of contact detection, collision/migration and numerical time integration. The capabilities of our implementation are illustrated for a variety of examples.

Quality assessment algorithms can be used to estimate the utility of a biometric sample for the purpose of biometric recognition. "Error versus Discard Characteristic" (EDC) plots, and "partial Area Under Curve" (pAUC) values of curves therein, are generally used by researchers to evaluate the predictive performance of such quality assessment algorithms. An EDC curve depends on an error type such as the "False Non Match Rate" (FNMR), a quality assessment algorithm, a biometric recognition system, a set of comparisons each corresponding to a biometric sample pair, and a comparison score threshold corresponding to a starting error. To compute an EDC curve, comparisons are progressively discarded based on the associated samples' lowest quality scores, and the error is computed for the remaining comparisons. Additionally, a discard fraction limit or range must be selected to compute pAUC values, which can then be used to quantitatively rank quality assessment algorithms. This paper discusses and analyses various details for this kind of quality assessment algorithm evaluation, including general EDC properties, interpretability improvements for pAUC values based on a hard lower error limit and a soft upper error limit, the use of relative instead of discrete rankings, stepwise vs. linear curve interpolation, and normalisation of quality scores to a [0, 100] integer range. We also analyse the stability of quantitative quality assessment algorithm rankings based on pAUC values across varying pAUC discard fraction limits and starting errors, concluding that higher pAUC discard fraction limits should be preferred. The analyses are conducted both with synthetic data and with real face image and fingerprint data, with a focus on general modality-independent conclusions for EDC evaluations. Various EDC alternatives are discussed as well.

Reaction systems are discrete dynamical systems that model biochemical processes in living cells using finite sets of reactants, inhibitors, and products. We investigate the computational complexity of a comprehensive set of problems related to the existence of fixed points and attractors in two constrained classes of reaction systems, in which either reactants or inhibitors are disallowed. These problems have biological relevance and have been extensively studied in the unconstrained case; however, they remain unexplored in the context of reactantless or inhibitorless systems. Interestingly, we demonstrate that although the absence of reactants or inhibitors simplifies the system's dynamics, it does not always lead to a reduction in the complexity of the considered problems.

Large Language Models (LLMs) have shown excellent generalization capabilities that have led to the development of numerous models. These models propose various new architectures, tweaking existing architectures with refined training strategies, increasing context length, using high-quality training data, and increasing training time to outperform baselines. Analyzing new developments is crucial for identifying changes that enhance training stability and improve generalization in LLMs. This survey paper comprehensively analyses the LLMs architectures and their categorization, training strategies, training datasets, and performance evaluations and discusses future research directions. Moreover, the paper also discusses the basic building blocks and concepts behind LLMs, followed by a complete overview of LLMs, including their important features and functions. Finally, the paper summarizes significant findings from LLM research and consolidates essential architectural and training strategies for developing advanced LLMs. Given the continuous advancements in LLMs, we intend to regularly update this paper by incorporating new sections and featuring the latest LLM models.

We propose a novel approach to multimodal sentiment analysis using deep neural networks combining visual analysis and natural language processing. Our goal is different than the standard sentiment analysis goal of predicting whether a sentence expresses positive or negative sentiment; instead, we aim to infer the latent emotional state of the user. Thus, we focus on predicting the emotion word tags attached by users to their Tumblr posts, treating these as "self-reported emotions." We demonstrate that our multimodal model combining both text and image features outperforms separate models based solely on either images or text. Our model's results are interpretable, automatically yielding sensible word lists associated with emotions. We explore the structure of emotions implied by our model and compare it to what has been posited in the psychology literature, and validate our model on a set of images that have been used in psychology studies. Finally, our work also provides a useful tool for the growing academic study of images - both photographs and memes - on social networks.