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In this study, we explore the potential of using quantum natural language processing (QNLP) to inverse design metal-organic frameworks (MOFs) with targeted properties. Specifically, by analyzing 150 hypothetical MOF structures consisting of 10 metal nodes and 15 organic ligands, we categorize these structures into four distinct classes for pore volume and $H_{2}$ uptake values. We then compare various QNLP models (i.e. the bag-of-words, DisCoCat (Distributional Compositional Categorical), and sequence-based models) to identify the most effective approach to process the MOF dataset. Using a classical simulator provided by the IBM Qiskit, the bag-of-words model is identified to be the optimum model, achieving validation accuracies of 85.7% and 86.7% for binary classification tasks on pore volume and $H_{2}$ uptake, respectively. Further, we developed multi-class classification models tailored to the probabilistic nature of quantum circuits, with average test accuracies of 88.4% and 80.7% across different classes for pore volume and $H_{2}$ uptake datasets. Finally, the performance of generating MOF with target properties showed accuracies of 93.5% for pore volume and 89% for $H_{2}$ uptake, respectively. Although our investigation covers only a fraction of the vast MOF search space, it marks a promising first step towards using quantum computing for materials design, offering a new perspective through which to explore the complex landscape of MOFs.

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Distributed systems can be found in various applications, e.g., in robotics or autonomous driving, to achieve higher flexibility and robustness. Thereby, data flow centric applications such as Deep Neural Network (DNN) inference benefit from partitioning the workload over multiple compute nodes in terms of performance and energy-efficiency. However, mapping large models on distributed embedded systems is a complex task, due to low latency and high throughput requirements combined with strict energy and memory constraints. In this paper, we present a novel approach for hardware-aware layer scheduling of DNN inference in distributed embedded systems. Therefore, our proposed framework uses a graph-based algorithm to automatically find beneficial partitioning points in a given DNN. Each of these is evaluated based on several essential system metrics such as accuracy and memory utilization, while considering the respective system constraints. We demonstrate our approach in terms of the impact of inference partitioning on various performance metrics of six different DNNs. As an example, we can achieve a 47.5 % throughput increase for EfficientNet-B0 inference partitioned onto two platforms while observing high energy-efficiency.

In this paper, we propose a computationally efficient framework for interval reachability of systems with neural network controllers. Our approach leverages inclusion functions for the open-loop system and the neural network controller to embed the closed-loop system into a larger-dimensional embedding system, where a single trajectory over-approximates the original system's behavior under uncertainty. We propose two methods for constructing closed-loop embedding systems, which account for the interactions between the system and the controller in different ways. The interconnection-based approach considers the worst-case evolution of each coordinate separately by substituting the neural network inclusion function into the open-loop inclusion function. The interaction-based approach uses novel Jacobian-based inclusion functions to capture the first-order interactions between the open-loop system and the controller by leveraging state-of-the-art neural network verifiers. Finally, we implement our approach in a Python framework called ReachMM to demonstrate its efficiency and scalability on benchmarks and examples ranging to $200$ state dimensions.

In this paper, we investigate the problem of resource allocation for fluid antenna relay (FAR) system with antenna location optimization. In the considered model, each user transmits information to a base station (BS) with help of FAR. The antenna location of the FAR is flexible and can be adapted to dynamic location distribution of the users. We formulate a sum rate maximization problem through jointly optimizing the antenna location and bandwidth allocation with meeting the minimum rate requirements, total bandwidth budget, and feasible antenna region constraints. To solve this problem, we obtain the optimal bandwidth in closed form. Based on the optimal bandwidth, the original problem is reduced to the antenna location optimization problem and an alternating algorithm is proposed. Simulation results verify the effectiveness of the proposed algorithm and the sum rate can be increased by up to 125% compared to the conventional schemes.

In offline reinforcement learning (RL), the absence of active exploration calls for attention on the model robustness to tackle the sim-to-real gap, where the discrepancy between the simulated and deployed environments can significantly undermine the performance of the learned policy. To endow the learned policy with robustness in a sample-efficient manner in the presence of high-dimensional state-action space, this paper considers the sample complexity of distributionally robust linear Markov decision processes (MDPs) with an uncertainty set characterized by the total variation distance using offline data. We develop a pessimistic model-based algorithm and establish its sample complexity bound under minimal data coverage assumptions, which outperforms prior art by at least $\widetilde{O}(d)$, where $d$ is the feature dimension. We further improve the performance guarantee of the proposed algorithm by incorporating a carefully-designed variance estimator.

In this work, a deep learning-based technique is used to study the image-to-joint inverse kinematics of a tendon-driven supportive continuum arm. An eye-off-hand configuration is considered by mounting a camera at a fixed pose with respect to the inertial frame attached at the arm base. This camera captures an image for each distinct joint variable at each sampling time to construct the training dataset. This dataset is then employed to adapt a feed-forward deep convolutional neural network, namely the modified VGG-16 model, to estimate the joint variable. One thousand images are recorded to train the deep network, and transfer learning and fine-tuning techniques are applied to the modified VGG-16 to further improve the training. Finally, training is also completed with a larger dataset of images that are affected by various types of noises, changes in illumination, and partial occlusion. The main contribution of this research is the development of an image-to-joint network that can estimate the joint variable given an image of the arm, even if the image is not captured in an ideal condition. The key benefits of this research are twofold: 1) image-to-joint mapping can offer a real-time alternative to computationally complex inverse kinematic mapping through analytical models; and 2) the proposed technique can provide robustness against noise, occlusion, and changes in illumination. The dataset is publicly available on Kaggle.

Quantum state discrimination is an important problem in many information processing tasks. In this work we are concerned with finding its best possible sample complexity when the states are preprocessed by a quantum channel that is required to be locally differentially private. To that end we provide achievability and converse bounds for different settings. This includes symmetric state discrimination in various regimes and the asymmetric case. On the way, we also prove new sample complexity bounds for the general unconstrained setting. An important tool in this endeavor are new entropy inequalities that we believe to be of independent interest.

In this work, we revisit some combinatorial and information-theoretic extension techniques for detecting non-algebraic matroids. These are the Dress-Lov\'asz and Ahlswede-K\"orner extension properties. We provide optimizations of these techniques to reduce their computational complexity, finding new non-algebraic matroids on 9 and 10 points. In addition, we use the Ahlswede-K\"orner extension property to find better lower bounds on the information ratio of secret sharing schemes for ports of non-algebraic matroids.

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.

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.

We present a large-scale study on unsupervised spatiotemporal representation learning from videos. With a unified perspective on four recent image-based frameworks, we study a simple objective that can easily generalize all these methods to space-time. Our objective encourages temporally-persistent features in the same video, and in spite of its simplicity, it works surprisingly well across: (i) different unsupervised frameworks, (ii) pre-training datasets, (iii) downstream datasets, and (iv) backbone architectures. We draw a series of intriguing observations from this study, e.g., we discover that encouraging long-spanned persistency can be effective even if the timespan is 60 seconds. In addition to state-of-the-art results in multiple benchmarks, we report a few promising cases in which unsupervised pre-training can outperform its supervised counterpart. Code is made available at //github.com/facebookresearch/SlowFast

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