Detecting out-of-distribution (OOD) instances is crucial for NLP models in practical applications. Although numerous OOD detection methods exist, most of them are empirical. Backed by theoretical analysis, this paper advocates for the measurement of the "OOD-ness" of a test case $\boldsymbol{x}$ through the likelihood ratio between out-distribution $\mathcal P_{\textit{out}}$ and in-distribution $\mathcal P_{\textit{in}}$. We argue that the state-of-the-art (SOTA) feature-based OOD detection methods, such as Maha and KNN, are suboptimal since they only estimate in-distribution density $p_{\textit{in}}(\boldsymbol{x})$. To address this issue, we propose FLatS, a principled solution for OOD detection based on likelihood ratio. Moreover, we demonstrate that FLatS can serve as a general framework capable of enhancing other OOD detection methods by incorporating out-distribution density $p_{\textit{out}}(\boldsymbol{x})$ estimation. Experiments show that FLatS establishes a new SOTA on popular benchmarks. Our code is publicly available at https://github.com/linhaowei1/FLatS.

Machine learning methods are progressively gaining acceptance in the electron microscopy community for de-noising, semantic segmentation, and dimensionality reduction of data post-acquisition. The introduction of the APIs by major instrument manufacturers now allows the deployment of ML workflows in microscopes, not only for data analytics but also for real-time decision-making and feedback for microscope operation. However, the number of use cases for real-time ML remains remarkably small. Here, we discuss some considerations in designing ML-based active experiments and pose that the likely strategy for the next several years will be human-in-the-loop automated experiments (hAE). In this paradigm, the ML learning agent directly controls beam position and image and spectroscopy acquisition functions, and human operator monitors experiment progression in real-and feature space of the system and tunes the policies of the ML agent to steer the experiment towards specific objectives. One of the hallmarks of the meeting was the large number of presentations on machine learning (ML) in microscopy, ranging from denoising, unsupervised data analysis via variational autoencoders, and supervised learning applications for semantic segmentations and feature identification. Remarkably, by now most manufacturers offer or have plans to offer Python application programming interfaces (APIs), allowing the deployment of the codes on operational microscopes. From this perspective, the technical barriers for the broad implementation of automated microscopy in which ML algorithms analyze the data streaming from instrument detectors and make decisions based on this data are lower than ever.

We revisit the Reinforce policy gradient algorithm from the literature. Note that this algorithm typically works with cost returns obtained over random length episodes obtained from either termination upon reaching a goal state (as with episodic tasks) or from instants of visit to a prescribed recurrent state (in the case of continuing tasks). We propose a major enhancement to the basic algorithm. We estimate the policy gradient using a function measurement over a perturbed parameter by appealing to a class of random search approaches. This has advantages in the case of systems with infinite state and action spaces as it relax some of the regularity requirements that would otherwise be needed for proving convergence of the Reinforce algorithm. Nonetheless, we observe that even though we estimate the gradient of the performance objective using the performance objective itself (and not via the sample gradient), the algorithm converges to a neighborhood of a local minimum. We also provide a proof of convergence for this new algorithm.

Meta-learning frameworks for few-shot learning aims to learn models that can learn new skills or adapt to new environments rapidly with a few training examples. This has led to the generalizability of the developed model towards new classes with just a few labelled samples. However these networks are seen as black-box models and understanding the representations learnt under different learning scenarios is crucial. Neural collapse ($\mathcal{NC}$) is a recently discovered phenomenon which showcases unique properties at the network proceeds towards zero loss. The input features collapse to their respective class means, the class means form a Simplex equiangular tight frame (ETF) where the class means are maximally distant and linearly separable, and the classifier acts as a simple nearest neighbor classifier. While these phenomena have been observed in simple classification networks, this study is the first to explore and understand the properties of neural collapse in meta learning frameworks for few-shot learning. We perform studies on the Omniglot dataset in the few-shot setting and study the neural collapse phenomenon. We observe that the learnt features indeed have the trend of neural collapse, especially as model size grows, but to do not necessarily showcase the complete collapse as measured by the $\mathcal{NC}$ properties.

Amidst the evolving landscape of artificial intelligence, the convergence of visual and textual information has surfaced as a crucial frontier, leading to the advent of image-text multimodal models. This paper provides a comprehensive review of the evolution and current state of image-text multimodal models, exploring their application value, challenges, and potential research trajectories. Initially, we revisit the basic concepts and developmental milestones of these models, introducing a novel classification that segments their evolution into three distinct phases, based on their time of introduction and subsequent impact on the discipline. Furthermore, based on the tasks' significance and prevalence in the academic landscape, we propose a categorization of the tasks associated with image-text multimodal models into five major types, elucidating the recent progress and key technologies within each category. Despite the remarkable accomplishments of these models, numerous challenges and issues persist. This paper delves into the inherent challenges and limitations of image-text multimodal models, fostering the exploration of prospective research directions. Our objective is to offer an exhaustive overview of the present research landscape of image-text multimodal models and to serve as a valuable reference for future scholarly endeavors. We extend an invitation to the broader community to collaborate in enhancing the image-text multimodal model community, accessible at: \href{https://github.com/i2vec/A-survey-on-image-text-multimodal-models}{https://github.com/i2vec/A-survey-on-image-text-multimodal-models}.

Next Generation Reservoir Computing (NG-RC) is a modern class of model-free machine learning that enables an accurate forecasting of time series data generated by dynamical systems. We demonstrate that NG-RC can accurately predict full many-body quantum dynamics in both integrable and chaotic systems. This is in contrast to the conventional application of reservoir computing that concentrates on the prediction of the dynamics of observables. In addition, we apply a technique which we refer to as skipping ahead to predict far future states accurately without the need to extract information about the intermediate states. However, adopting a classical NG-RC for many-body quantum dynamics prediction is computationally prohibitive due to the large Hilbert space of sample input data. In this work, we propose an end-to-end quantum algorithm for many-body quantum dynamics forecasting with a quantum computational speedup via the block-encoding technique. This proposal presents an efficient model-free quantum scheme to forecast quantum dynamics coherently, bypassing inductive biases incurred in a model-based approach.

Time series prediction plays a crucial role in various industrial fields. In recent years, neural networks with a transformer backbone have achieved remarkable success in many domains, including computer vision and NLP. In time series analysis domain, some studies have suggested that even the simplest MLP networks outperform advanced transformer-based networks on time series forecast tasks. However, we believe these findings indicate there to be low-rank properties in time series sequences. In this paper, we consider the low-pass characteristics of transformers and try to incorporate the advantages of MLP. We adopt skip-layer connections inspired by Unet into traditional transformer backbone, thus preserving high-frequency context from input to output, namely U-shaped Transformer. We introduce patch merge and split operation to extract features with different scales and use larger datasets to fully make use of the transformer backbone. Our experiments demonstrate that the model performs at an advanced level across multiple datasets with relatively low cost.

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation learning. However, relying on straightforward alignment strategies that treat each modality separately, these methods fail to exploit the intrinsic correlation between 2D and 3D representations that reflect the underlying structural characteristics of molecules, and only perform coarse-grained molecule-level alignment. To derive fine-grained alignment and promote structural molecule understanding, we introduce an atomic-relation level "blend-then-predict" self-supervised learning approach, MoleBLEND, which first blends atom relations represented by different modalities into one unified relation matrix for joint encoding, then recovers modality-specific information for 2D and 3D structures individually. By treating atom relationships as anchors, MoleBLEND organically aligns and integrates visually dissimilar 2D and 3D modalities of the same molecule at fine-grained atomic level, painting a more comprehensive depiction of each molecule. Extensive experiments show that MoleBLEND achieves state-of-the-art performance across major 2D/3D molecular benchmarks. We further provide theoretical insights from the perspective of mutual-information maximization, demonstrating that our method unifies contrastive, generative (cross-modality prediction) and mask-then-predict (single-modality prediction) objectives into one single cohesive framework.

Multi-agent reinforcement learning (MARL) has been shown effective for cooperative games in recent years. However, existing state-of-the-art methods face challenges related to sample complexity, training instability, and the risk of converging to a suboptimal Nash Equilibrium. In this paper, we propose a unified framework for learning stochastic policies to resolve these issues. We embed cooperative MARL problems into probabilistic graphical models, from which we derive the maximum entropy (MaxEnt) objective for MARL. Based on the MaxEnt framework, we propose Heterogeneous-Agent Soft Actor-Critic (HASAC) algorithm. Theoretically, we prove the monotonic improvement and convergence to quantal response equilibrium (QRE) properties of HASAC. Furthermore, we generalize a unified template for MaxEnt algorithmic design named Maximum Entropy Heterogeneous-Agent Mirror Learning (MEHAML), which provides any induced method with the same guarantees as HASAC. We evaluate HASAC on six benchmarks: Bi-DexHands, Multi-Agent MuJoCo, StarCraft Multi-Agent Challenge, Google Research Football, Multi-Agent Particle Environment, and Light Aircraft Game. Results show that HASAC consistently outperforms strong baselines, exhibiting better sample efficiency, robustness, and sufficient exploration. See our project page at \url{https://sites.google.com/view/meharl}.

Self-supervised learning (SSL) speech models generate meaningful representations of given clips and achieve incredible performance across various downstream tasks. Model extraction attack (MEA) often refers to an adversary stealing the functionality of the victim model with only query access. In this work, we study the MEA problem against SSL speech model with a small number of queries. We propose a two-stage framework to extract the model. In the first stage, SSL is conducted on the large-scale unlabeled corpus to pre-train a small speech model. Secondly, we actively sample a small portion of clips from the unlabeled corpus and query the target model with these clips to acquire their representations as labels for the small model's second-stage training. Experiment results show that our sampling methods can effectively extract the target model without knowing any information about its model architecture.