A major obstacle to the advancements of machine learning models in marine science, particularly in sonar imagery analysis, is the scarcity of AI-ready datasets. While there have been efforts to make AI-ready sonar image dataset publicly available, they suffer from limitations in terms of environment setting and scale. To bridge this gap, we introduce $\texttt{SeafloorAI}$, the first extensive AI-ready datasets for seafloor mapping across 5 geological layers that is curated in collaboration with marine scientists. We further extend the dataset to $\texttt{SeafloorGenAI}$ by incorporating the language component in order to facilitate the development of both $\textit{vision}$- and $\textit{language}$-capable machine learning models for sonar imagery. The dataset consists of 62 geo-distributed data surveys spanning 17,300 square kilometers, with 696K sonar images, 827K annotated segmentation masks, 696K detailed language descriptions and approximately 7M question-answer pairs. By making our data processing source code publicly available, we aim to engage the marine science community to enrich the data pool and inspire the machine learning community to develop more robust models. This collaborative approach will enhance the capabilities and applications of our datasets within both fields.

Data attribution methods aim to quantify the influence of individual training samples on the prediction of artificial intelligence (AI) models. As training data plays an increasingly crucial role in the modern development of large-scale AI models, data attribution has found broad applications in improving AI performance and safety. However, despite a surge of new data attribution methods being developed recently, there lacks a comprehensive library that facilitates the development, benchmarking, and deployment of different data attribution methods. In this work, we introduce $\texttt{dattri}$, an open-source data attribution library that addresses the above needs. Specifically, $\texttt{dattri}$ highlights three novel design features.

Large language models (LLMs) have shown impressive capabilities in real-world applications. The capability of *in-context learning* (ICL) allows us to adapt an LLM to downstream tasks by including input-label exemplars in the prompt without model fine-tuning. However, the quality of these exemplars in the prompt greatly impacts performance, highlighting the need for an effective automated exemplar selection method. Recent studies have explored retrieval-based approaches to select exemplars tailored to individual test queries, which can be undesirable due to extra test-time computation and an increased risk of data exposure. Moreover, existing methods fail to adequately account for the impact of exemplar ordering on the performance. On the other hand, the impact of the *instruction*, another essential component in the prompt given to the LLM, is often overlooked in existing exemplar selection methods.

Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching arbitrary building blocks, failing to address the common real-world constraint where using specific molecules is desired. To this end, we present a formulation of synthesis planning with starting material constraints. Under this formulation, we propose Double-Ended Synthesis Planning ($\texttt{DESP}$), a novel CASP algorithm under a _bidirectional graph search_ scheme that interleaves expansions from the target and from the goal starting materials to ensure constraint satisfiability. The search algorithm is guided by a goal-conditioned cost network learned offline from a partially observed hypergraph of valid chemical reactions. We demonstrate the utility of $\texttt{DESP}$ in improving solve rates and reducing the number of search expansions by biasing synthesis planning towards expert goals on multiple new benchmarks.

Electrocardiogram (ECG) signals provide essential information about the heart's condition and are widely used for diagnosing cardiovascular diseases. The morphology of a single heartbeat over the available leads is a primary biosignal for monitoring cardiac conditions. However, analyzing heartbeat morphology can be challenging due to noise and artifacts, missing leads, and a lack of annotated data.Generative models, such as denoising diffusion generative models (DDMs), have proven successful in generating complex data. We introduce $\texttt{BeatDiff}$, a light-weight DDM tailored for the morphology of multiple leads heartbeats.We then show that many important ECG downstream tasks can be formulated as conditional generation methods in a Bayesian inverse problem framework using $\texttt{BeatDiff}$ as priors. We propose $\texttt{EM-BeatDiff}$, an Expectation-Maximization algorithm, to solve this conditional generation tasks without fine-tuning. We illustrate our results with several tasks, such as removal of ECG noise and artifacts (baseline wander, electrode motion), reconstruction of a 12-lead ECG from a single lead (useful for ECG reconstruction of smartwatch experiments), and unsupervised explainable anomaly detection. Numerical experiments show that the combination of $\texttt{BeatDiff}$ and $\texttt{EM-BeatDiff}$ outperforms SOTA methods for the problems considered in this work.

Graph retrieval based on subgraph isomorphism has several real-world applications such as scene graph retrieval, molecular fingerprint detection and circuit design. Roy et al. [35] proposed IsoNet, a late interaction model for subgraph matching, which first computes the node and edge embeddings of each graph independently of paired graph and then computes a trainable alignment map. Here, we present $\texttt{IsoNet++}$, an early interaction graph neural network (GNN), based on several technical innovations. First, we compute embeddings of all nodes by passing messages within and across the two input graphs, guided by an *injective alignment* between their nodes. Second, we update this alignment in a lazy fashion over multiple *rounds*.

We study reinforcement learning with _multinomial logistic_ (MNL) function approximation where the underlying transition probability kernel of the _Markov decision processes_ (MDPs) is parametrized by an unknown transition core with features of state and action. For the finite horizon episodic setting with inhomogeneous state transitions, we propose provably efficient algorithms with randomized exploration having frequentist regret guarantees.

Graph Edit Distance (GED) measures the (dis-)similarity between two given graphs in terms of the minimum-cost edit sequence, which transforms one graph to the other.GED is related to other notions of graph similarity, such as graph and subgraph isomorphism, maximum common subgraph, etc. However, the computation of exact GED is NP-Hard, which has recently motivated the design of neural models for GED estimation.However, they do not explicitly account for edit operations with different costs. In response, we propose $\texttt{GraphEdX}$, a neural GED estimator that can work with general costs specified for the four edit operations, viz., edge deletion, edge addition, node deletion, and node addition.We first present GED as a quadratic assignment problem (QAP) that incorporates these four costs.Then, we represent each graph as a set of node and edge embeddings and use them to design a family of neural set divergence surrogates. We replace the QAP terms corresponding to each operation with their surrogates. Computing such neural set divergence requires aligning nodes and edges of the two graphs.We learn these alignments using a Gumbel-Sinkhorn permutation generator, additionally ensuring that the node and edge alignments are consistent with each other. Moreover, these alignments are cognizant of both the presence and absence of edges between node pairs.Through extensive experiments on several datasets, along with a variety of edit cost settings, we show that $\texttt{GraphEdX}$ consistently outperforms state-of-the-art methods and heuristics in terms of prediction error.

Recent years have witnessed the rapid development of Neuro-Symbolic (NeSy) AI systems, which integrate symbolic reasoning into deep neural networks.However, most of the existing benchmarks for NeSy AI fail to provide long-horizon reasoning tasks with complex multi-agent interactions.Furthermore, they are usually constrained by fixed and simplistic logical rules over limited entities, making them far from real-world complexities.To address these crucial gaps, we introduce LogiCity, the first simulator based on customizable first-order logic (FOL) for an urban-like environment with multiple dynamic agents.LogiCity models diverse urban elements using semantic and spatial concepts, such as $\texttt{IsAmbulance}(\texttt{X})$ and $\texttt{IsClose}(\texttt{X}, \texttt{Y})$. These concepts are used to define FOL rules that govern the behavior of various agents. Since the concepts and rules are abstractions, they can be universally applied to cities with any agent compositions, facilitating the instantiation of diverse scenarios.Besides, a key feature of LogiCity is its support for user-configurable abstractions, enabling customizable simulation complexities for logical reasoning.To explore various aspects of NeSy AI, LogiCity introduces two tasks, one features long-horizon sequential decision-making, and the other focuses on one-step visual reasoning, varying in difficulty and agent behaviors.Our extensive evaluation reveals the advantage of NeSy frameworks in abstract reasoning. Moreover, we highlight the significant challenges of handling more complex abstractions in long-horizon multi-agent scenarios or under high-dimensional, imbalanced data.With its flexible design, various features, and newly raised challenges, we believe LogiCity represents a pivotal step forward in advancing the next generation of NeSy AI.All the code and data are open-sourced at our website.

Recently, many methods have been developed to extend the context length of pre-trained large language models (LLMs), but they often require fine-tuning at the target length ($\gg4K$) and struggle to effectively utilize information from the middle part of the context.