Scientific modeling applications often require estimating a distribution of parameters consistent with a dataset of observations - an inference task also known as source distribution estimation. This problem can be ill-posed, however, since many different source distributions might produce the same distribution of data-consistent simulations. To make a principled choice among many equally valid sources, we propose an approach which targets the maximum entropy distribution, i.e., prioritizes retaining as much uncertainty as possible. Our method is purely sample-based - leveraging the Sliced-Wasserstein distance to measure the discrepancy between the dataset and simulations - and thus suitable for simulators with intractable likelihoods. We benchmark our method on several tasks, and show that it can recover source distributions with substantially higher entropy without sacrificing the fidelity of the simulations. Finally, to demonstrate the utility of our approach, we infer source distributions for parameters of the Hodgkin-Huxley neuron model from experimental datasets with thousands of measurements. In summary, we propose a principled framework for inferring unique source distributions of scientific simulator parameters while retaining as much uncertainty as possible.
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Dialogue response selection aims to select an appropriate response from several candidates based on a given user and system utterance history. Most existing works primarily focus on post-training and fine-tuning tailored for cross-encoders. However, there are no post-training methods tailored for dense encoders in dialogue response selection. We argue that when the current language model, based on dense dialogue systems (such as BERT), is employed as a dense encoder, it separately encodes dialogue context and response, leading to a struggle to achieve the alignment of both representations. Thus, we propose Dial-MAE (Dialogue Contextual Masking Auto-Encoder), a straightforward yet effective post-training technique tailored for dense encoders in dialogue response selection. Dial-MAE uses an asymmetric encoder-decoder architecture to compress the dialogue semantics into dense vectors, which achieves better alignment between the features of the dialogue context and response. Our experiments have demonstrated that Dial-MAE is highly effective, achieving state-of-the-art performance on two commonly evaluated benchmarks.
Robust reinforcement learning agents using high-dimensional observations must be able to identify relevant state features amidst many exogeneous distractors. A representation that captures controllability identifies these state elements by determining what affects agent control. While methods such as inverse dynamics and mutual information capture controllability for a limited number of timesteps, capturing long-horizon elements remains a challenging problem. Myopic controllability can capture the moment right before an agent crashes into a wall, but not the control-relevance of the wall while the agent is still some distance away. To address this we introduce action-bisimulation encoding, a method inspired by the bisimulation invariance pseudometric, that extends single-step controllability with a recursive invariance constraint. By doing this, action-bisimulation learns a multi-step controllability metric that smoothly discounts distant state features that are relevant for control. We demonstrate that action-bisimulation pretraining on reward-free, uniformly random data improves sample efficiency in several environments, including a photorealistic 3D simulation domain, Habitat. Additionally, we provide theoretical analysis and qualitative results demonstrating the information captured by action-bisimulation.
We present a novel end-to-end diffusion-based trajectory generation method, DTG, for mapless global navigation in challenging outdoor scenarios with occlusions and unstructured off-road features like grass, buildings, bushes, etc. Given a distant goal, our approach computes a trajectory that satisfies the following goals: (1) minimize the travel distance to the goal; (2) maximize the traversability by choosing paths that do not lie in undesirable areas. Specifically, we present a novel Conditional RNN(CRNN) for diffusion models to efficiently generate trajectories. Furthermore, we propose an adaptive training method that ensures that the diffusion model generates more traversable trajectories. We evaluate our methods in various outdoor scenes and compare the performance with other global navigation algorithms on a Husky robot. In practice, we observe at least a 15% improvement in traveling distance and around a 7% improvement in traversability.
In deep learning, test-time adaptation has gained attention as a method for model fine-tuning without the need for labeled data. A prime exemplification is the recently proposed test-time prompt tuning for large-scale vision-language models such as CLIP. Unfortunately, these prompts have been mainly developed to improve accuracy, overlooking the importance of calibration, which is a crucial aspect for quantifying prediction uncertainty. However, traditional calibration methods rely on substantial amounts of labeled data, making them impractical for test-time scenarios. To this end, this paper explores calibration during test-time prompt tuning by leveraging the inherent properties of CLIP. Through a series of observations, we find that the prompt choice significantly affects the calibration in CLIP, where the prompts leading to higher text feature dispersion result in better-calibrated predictions. Introducing the Average Text Feature Dispersion (ATFD), we establish its relationship with calibration error and present a novel method, Calibrated Test-time Prompt Tuning (C-TPT), for optimizing prompts during test-time with enhanced calibration. Through extensive experiments on different CLIP architectures and datasets, we show that C-TPT can effectively improve the calibration of test-time prompt tuning without needing labeled data. The code is publicly accessible at //github.com/hee-suk-yoon/C-TPT.
A conjecture in algorithmic model theory predicts that the model-checking problem for first-order logic is fixed-parameter tractable on a hereditary graph class if and only if the class is monadically dependent. Originating in model theory, this notion is defined in terms of logic, and encompasses nowhere dense classes, monadically stable classes, and classes of bounded twin-width. Working towards this conjecture, we provide the first two combinatorial characterizations of monadically dependent graph classes. This yields the following dichotomy. On the structure side, we characterize monadic dependence by a Ramsey-theoretic property called flip-breakability. This notion generalizes the notions of uniform quasi-wideness, flip-flatness, and bounded grid rank, which characterize nowhere denseness, monadic stability, and bounded twin-width, respectively, and played a key role in their respective model checking algorithms. Natural restrictions of flip-breakability additionally characterize bounded treewidth and cliquewidth and bounded treedepth and shrubdepth. On the non-structure side, we characterize monadic dependence by explicitly listing few families of forbidden induced subgraphs. This result is analogous to the characterization of nowhere denseness via forbidden subdivided cliques, and allows us to resolve one half of the motivating conjecture: First-order model checking is AW[$*$]-hard on every hereditary graph class that is monadically independent. The result moreover implies that hereditary graph classes which are small, have almost bounded twin-width, or have almost bounded flip-width, are monadically dependent. Lastly, we lift our result to also obtain a combinatorial dichotomy in the more general setting of monadically dependent classes of binary structures.
Multiscale problems can usually be approximated through numerical homogenization by an equation with some effective parameters that can capture the macroscopic behavior of the original system on the coarse grid to speed up the simulation. However, this approach usually assumes scale separation and that the heterogeneity of the solution can be approximated by the solution average in each coarse block. For complex multiscale problems, the computed single effective properties/continuum might be inadequate. In this paper, we propose a novel learning-based multi-continuum model to enrich the homogenized equation and improve the accuracy of the single continuum model for multiscale problems with some given data. Without loss of generalization, we consider a two-continuum case. The first flow equation keeps the information of the original homogenized equation with an additional interaction term. The second continuum is newly introduced, and the effective permeability in the second flow equation is determined by a neural network. The interaction term between the two continua aligns with that used in the Dual-porosity model but with a learnable coefficient determined by another neural network. The new model with neural network terms is then optimized using trusted data. We discuss both direct back-propagation and the adjoint method for the PDE-constraint optimization problem. Our proposed learning-based multi-continuum model can resolve multiple interacted media within each coarse grid block and describe the mass transfer among them, and it has been demonstrated to significantly improve the simulation results through numerical experiments involving both linear and nonlinear flow equations.
Agent-based modeling and simulation has evolved as a powerful tool for modeling complex systems, offering insights into emergent behaviors and interactions among diverse agents. Integrating large language models into agent-based modeling and simulation presents a promising avenue for enhancing simulation capabilities. This paper surveys the landscape of utilizing large language models in agent-based modeling and simulation, examining their challenges and promising future directions. In this survey, since this is an interdisciplinary field, we first introduce the background of agent-based modeling and simulation and large language model-empowered agents. We then discuss the motivation for applying large language models to agent-based simulation and systematically analyze the challenges in environment perception, human alignment, action generation, and evaluation. Most importantly, we provide a comprehensive overview of the recent works of large language model-empowered agent-based modeling and simulation in multiple scenarios, which can be divided into four domains: cyber, physical, social, and hybrid, covering simulation of both real-world and virtual environments. Finally, since this area is new and quickly evolving, we discuss the open problems and promising future directions.
The design of deep graph models still remains to be investigated and the crucial part is how to explore and exploit the knowledge from different hops of neighbors in an efficient way. In this paper, we propose a novel RNN-like deep graph neural network architecture by incorporating AdaBoost into the computation of network; and the proposed graph convolutional network called AdaGCN~(AdaBoosting Graph Convolutional Network) has the ability to efficiently extract knowledge from high-order neighbors and integrate knowledge from different hops of neighbors into the network in an AdaBoost way. We also present the architectural difference between AdaGCN and existing graph convolutional methods to show the benefits of our proposal. Finally, extensive experiments demonstrate the state-of-the-art prediction performance and the computational advantage of our approach AdaGCN.
With the capability of modeling bidirectional contexts, denoising autoencoding based pretraining like BERT achieves better performance than pretraining approaches based on autoregressive language modeling. However, relying on corrupting the input with masks, BERT neglects dependency between the masked positions and suffers from a pretrain-finetune discrepancy. In light of these pros and cons, we propose XLNet, a generalized autoregressive pretraining method that (1) enables learning bidirectional contexts by maximizing the expected likelihood over all permutations of the factorization order and (2) overcomes the limitations of BERT thanks to its autoregressive formulation. Furthermore, XLNet integrates ideas from Transformer-XL, the state-of-the-art autoregressive model, into pretraining. Empirically, XLNet outperforms BERT on 20 tasks, often by a large margin, and achieves state-of-the-art results on 18 tasks including question answering, natural language inference, sentiment analysis, and document ranking.
To provide more accurate, diverse, and explainable recommendation, it is compulsory to go beyond modeling user-item interactions and take side information into account. Traditional methods like factorization machine (FM) cast it as a supervised learning problem, which assumes each interaction as an independent instance with side information encoded. Due to the overlook of the relations among instances or items (e.g., the director of a movie is also an actor of another movie), these methods are insufficient to distill the collaborative signal from the collective behaviors of users. In this work, we investigate the utility of knowledge graph (KG), which breaks down the independent interaction assumption by linking items with their attributes. We argue that in such a hybrid structure of KG and user-item graph, high-order relations --- which connect two items with one or multiple linked attributes --- are an essential factor for successful recommendation. We propose a new method named Knowledge Graph Attention Network (KGAT) which explicitly models the high-order connectivities in KG in an end-to-end fashion. It recursively propagates the embeddings from a node's neighbors (which can be users, items, or attributes) to refine the node's embedding, and employs an attention mechanism to discriminate the importance of the neighbors. Our KGAT is conceptually advantageous to existing KG-based recommendation methods, which either exploit high-order relations by extracting paths or implicitly modeling them with regularization. Empirical results on three public benchmarks show that KGAT significantly outperforms state-of-the-art methods like Neural FM and RippleNet. Further studies verify the efficacy of embedding propagation for high-order relation modeling and the interpretability benefits brought by the attention mechanism.
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