Seminal research in the field of graph neural networks (GNNs) has revealed a direct correspondence between the expressive capabilities of GNNs and the $k$-dimensional Weisfeiler-Leman ($k$WL) test, a widely-recognized method for verifying graph isomorphism. This connection has reignited interest in comprehending the specific graph properties effectively distinguishable by the $k$WL test. A central focus of research in this field revolves around determining the least dimensionality $k$, for which $k$WL can discern graphs with different number of occurrences of a pattern graph $P$. We refer to such a least $k$ as the WL-dimension of this pattern counting problem. This inquiry traditionally delves into two distinct counting problems related to patterns: subgraph counting and induced subgraph counting. Intriguingly, despite their initial appearance as separate challenges with seemingly divergent approaches, both of these problems are interconnected components of a more comprehensive problem: "graph motif parameters". In this paper, we provide a precise characterization of the WL-dimension of labeled graph motif parameters. As specific instances of this result, we obtain characterizations of the WL-dimension of the subgraph counting and induced subgraph counting problem for every labeled pattern $P$. We additionally demonstrate that in cases where the $k$WL test distinguishes between graphs with varying occurrences of a pattern $P$, the exact number of occurrences of $P$ can be computed uniformly using only local information of the last layer of a corresponding GNN. We finally delve into the challenge of recognizing the WL-dimension of various graph parameters. We give a polynomial time algorithm for determining the WL-dimension of the subgraph counting problem for given pattern $P$, answering an open question from previous work.

We propose a novel intermittent rendezvous method that allows robots to explore an unknown environment while sharing maps at rendezvous locations through agreements. In our method, robots update the agreements to spread the rendezvous locations during the exploration and prioritize exploring unknown areas near them. To generate the agreements automatically, we reduce the MRE to instances of the Job Shop Scheduling Problem (JSSP) and ensured intermittent communication through a temporal connectivity graph. We evaluate our method in simulation in various virtual urban environments and a Gazebo simulation using the Robot Operating System (ROS). Our results suggest Figure 1: Intermittent communication schematics of robots meeting at that our method can be better than using relays or maintaining rendezvous locations spread in a section of New York City. L1, L2, intermittent communication with a base station since we can and L3 are our hypothetical rendezvous locations, stars from the explore faster without additional hardware to create a relay same color are potential exploration zones near those locations, and network.

Pre-trained large language models (LLMs) have recently achieved better generalization and sample efficiency in autonomous web automation. However, the performance on real-world websites has still suffered from (1) open domainness, (2) limited context length, and (3) lack of inductive bias on HTML. We introduce WebAgent, an LLM-driven agent that learns from self-experience to complete tasks on real websites following natural language instructions. WebAgent plans ahead by decomposing instructions into canonical sub-instructions, summarizes long HTML documents into task-relevant snippets, and acts on websites via Python programs generated from those. We design WebAgent with Flan-U-PaLM, for grounded code generation, and HTML-T5, new pre-trained LLMs for long HTML documents using local and global attention mechanisms and a mixture of long-span denoising objectives, for planning and summarization. We empirically demonstrate that our modular recipe improves the success on real websites by over 50%, and that HTML-T5 is the best model to solve various HTML understanding tasks; achieving 18.7% higher success rate than the prior method on MiniWoB web automation benchmark, and SoTA performance on Mind2Web, an offline task planning evaluation.

Modular vision-language models (Vision-LLMs) align pretrained image encoders with frozen large language models (LLMs), representing a computationally much more efficient alternative to end-to-end training of large vision-language models from scratch, which is prohibitively expensive for most researchers and practitioners. Vision-LLMs instead post-hoc condition LLMs to `understand' the output of an image encoder. With the abundance of readily available high-quality English image-text data as well as monolingual English LLMs, the research focus has been on English-only Vision-LLMs. Multilingual vision-language models are still predominantly obtained via expensive end-to-end pretraining, resulting in comparatively smaller models, trained on limited multilingual image data supplemented with text-only multilingual corpora. In this work, we present mBLIP, the first multilingual Vision-LLM, which we obtain in a computationally efficient manner -- on consumer hardware and using only a few million training examples -- by leveraging a pretrained multilingual LLM. To this end, we \textit{re-align} an image encoder previously tuned to an English LLM to a new, multilingual LLM -- for this, we leverage multilingual data from a mix of vision-and-language tasks, which we obtain by machine-translating high-quality English data to 95 languages. On the IGLUE benchmark, mBLIP yields results competitive with state-of-the-art models. Moreover, in image captioning on XM3600, mBLIP (zero-shot) even outperforms PaLI-X (a model with 55B parameters). Compared to these very large multilingual vision-language models trained from scratch, we obtain mBLIP by training orders of magnitude fewer parameters on magnitudes less data. We release our model and code at \url{https://github.com/gregor-ge/mBLIP}.

By providing external information to large language models (LLMs), tool augmentation (including retrieval augmentation) has emerged as a promising solution for addressing the limitations of LLMs' static parametric memory. However, how receptive are LLMs to such external evidence, especially when the evidence conflicts with their parametric memory? We present the first comprehensive and controlled investigation into the behavior of LLMs when encountering knowledge conflicts. We propose a systematic framework to elicit high-quality parametric memory from LLMs and construct the corresponding counter-memory, which enables us to conduct a series of controlled experiments. Our investigation reveals seemingly contradicting behaviors of LLMs. On the one hand, different from prior wisdom, we find that LLMs can be highly receptive to external evidence even when that conflicts with their parametric memory, given that the external evidence is coherent and convincing. On the other hand, LLMs also demonstrate a strong confirmation bias when the external evidence contains some information that is consistent with their parametric memory, despite being presented with conflicting evidence at the same time. These results pose important implications that are worth careful consideration for the further development and deployment of tool- and retrieval-augmented LLMs.

The generation of molecules with desired properties has gained tremendous popularity, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential of language models in molecule generation, they face numerous challenges such as the generation of syntactically or chemically flawed molecules, narrow domain focus, and limitations in creating diverse and directionally feasible molecules due to a dearth of annotated data or external molecular databases. To tackle these challenges, we introduce MolGen, a pre-trained molecular language model tailored specifically for molecule generation. Through the reconstruction of over 100 million molecular SELFIES, MolGen internalizes profound structural and grammatical insights. This is further enhanced by domain-agnostic molecular prefix tuning, fostering robust knowledge transfer across diverse domains. Importantly, our self-feedback paradigm steers the model away from ``molecular hallucinations'', ensuring alignment between the model's estimated probabilities and real-world chemical preferences. Extensive experiments on well-known benchmarks underscore MolGen's optimization capabilities in properties such as penalized logP, QED, and molecular docking. Additional analyses affirm its proficiency in accurately capturing molecule distributions, discerning intricate structural patterns, and efficiently exploring the chemical space. Code is available at https://github.com/zjunlp/MolGen.

Steady-state visual evoked potentials (SSVEPs) based brain-computer interface (BCI) has received considerable attention due to its high information transfer rate (ITR) and available quantity of targets. However, the performance of frequency identification methods heavily hinges on the amount of user calibration data and data length, which hinders the deployment in real-world applications. Recently, generative adversarial networks (GANs)-based data generation methods have been widely adopted to create synthetic electroencephalography (EEG) data, holds promise to address these issues. In this paper, we proposed a GAN-based end-to-end signal transformation network for Time-window length Extension, termed as TEGAN. TEGAN transforms short-length SSVEP signals into long-length artificial SSVEP signals. By incorporating a novel U-Net generator architecture and an auxiliary classifier into the network architecture, the TEGAN could produce conditioned features in the synthetic data. Additionally, we introduced a two-stage training strategy and the LeCam-divergence regularization term to regularize the training process of GAN during the network implementation. The proposed TEGAN was evaluated on two public SSVEP datasets (a 4-class dataset and a 12-class dataset). With the assistance of TEGAN, the performance of traditional frequency recognition methods and deep learning-based methods have been significantly improved under limited calibration data. And the classification performance gap of various frequency recognition methods has been narrowed. This study substantiates the feasibility of the proposed method to extend the data length for short-time SSVEP signals for developing a high-performance BCI system. The proposed GAN-based methods have the great potential of shortening the calibration time and cutting down the budget for various real-world BCI-based applications.

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather datasets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and standard datasets.

The vast majority of techniques to train fair models require access to the protected attribute (e.g., race, gender), either at train time or in production. However, in many important applications this protected attribute is largely unavailable. In this paper, we develop methods for measuring and reducing fairness violations in a setting with limited access to protected attribute labels. Specifically, we assume access to protected attribute labels on a small subset of the dataset of interest, but only probabilistic estimates of protected attribute labels (e.g., via Bayesian Improved Surname Geocoding) for the rest of the dataset. With this setting in mind, we propose a method to estimate bounds on common fairness metrics for an existing model, as well as a method for training a model to limit fairness violations by solving a constrained non-convex optimization problem. Unlike similar existing approaches, our methods take advantage of contextual information -- specifically, the relationships between a model's predictions and the probabilistic prediction of protected attributes, given the true protected attribute, and vice versa -- to provide tighter bounds on the true disparity. We provide an empirical illustration of our methods using voting data. First, we show our measurement method can bound the true disparity up to 5.5x tighter than previous methods in these applications. Then, we demonstrate that our training technique effectively reduces disparity while incurring lesser fairness-accuracy trade-offs than other fair optimization methods with limited access to protected attributes.

Modern successes of diffusion models in learning complex, high-dimensional data distributions are attributed, in part, to their capability to construct diffusion processes with analytic transition kernels and score functions. The tractability results in a simulation-free framework with stable regression losses, from which reversed, generative processes can be learned at scale. However, when data is confined to a constrained set as opposed to a standard Euclidean space, these desirable characteristics appear to be lost based on prior attempts. In this work, we propose Mirror Diffusion Models (MDM), a new class of diffusion models that generate data on convex constrained sets without losing any tractability. This is achieved by learning diffusion processes in a dual space constructed from a mirror map, which, crucially, is a standard Euclidean space. We derive efficient computation of mirror maps for popular constrained sets, such as simplices and $\ell_2$-balls, showing significantly improved performance of MDM over existing methods. For safety and privacy purposes, we also explore constrained sets as a new mechanism to embed invisible but quantitative information (i.e., watermarks) in generated data, for which MDM serves as a compelling approach. Our work brings new algorithmic opportunities for learning tractable diffusion on complex domains.