Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for very small isolated pockets in the exponentially many possibilities, considering elements from the periodic table and their 3D arrangements in crystal lattices. Materials discovery necessitates both optimized solution structures and diversity in the generated material structures. Existing methods struggle to explore large material spaces and generate diverse samples with desired properties and requirements. We propose the Symmetry-aware Hierarchical Architecture for Flow-based Traversal (SHAFT), a novel generative model employing a hierarchical exploration strategy to efficiently exploit the symmetry of the materials space to generate crystal structures given desired properties. In particular, our model decomposes the exponentially large materials space into a hierarchy of subspaces consisting of symmetric space groups, lattice parameters, and atoms. We demonstrate that SHAFT significantly outperforms state-of-the-art iterative generative methods, such as Generative Flow Networks (GFlowNets) and Crystal Diffusion Variational AutoEncoders (CDVAE), in crystal structure generation tasks, achieving higher validity, diversity, and stability of generated structures optimized for target properties and requirements.

Unified Framework with Consistency across Modalities for Human Activity Recognition

Recognizing human activities in videos is challenging due to the spatio-temporal complexity and context-dependence of human interactions. Prior studies often rely on single input modalities, such as RGB or skeletal data, limiting their ability to exploit the complementary advantages across modalities. Recent studies focus on combining these two modalities using simple feature fusion techniques. However, due to the inherent disparities in representation between these input modalities, designing a unified neural network architecture to effectively leverage their complementary information remains a significant challenge. To address this, we propose a comprehensive multimodal framework for robust video-based human activity recognition. Our key contribution is the introduction of a novel compositional query machine, called COMPUTER ($\textbf{COMP}ositional h\textbf{U}man-cen\textbf{T}ric qu\textbf{ER}y$ machine), a generic neural architecture that models the interactions between a human of interest and its surroundings in both space and time. Thanks to its versatile design, COMPUTER can be leveraged to distill distinctive representations for various input modalities. Additionally, we introduce a consistency loss that enforces agreement in prediction between modalities, exploiting the complementary information from multimodal inputs for robust human movement recognition. Through extensive experiments on action localization and group activity recognition tasks, our approach demonstrates superior performance when compared with state-of-the-art methods. Our code is available at: https://github.com/tranxuantuyen/COMPUTER.

PINNs for Medical Image Analysis: A Survey

The incorporation of physical information in machine learning frameworks is transforming medical image analysis (MIA). By integrating fundamental knowledge and governing physical laws, these models achieve enhanced robustness and interpretability. In this work, we explore the utility of physics-informed approaches for MIA (PIMIA) tasks such as registration, generation, classification, and reconstruction. We present a systematic literature review of over 80 papers on physics-informed methods dedicated to MIA. We propose a unified taxonomy to investigate what physics knowledge and processes are modelled, how they are represented, and the strategies to incorporate them into MIA models. We delve deep into a wide range of image analysis tasks, from imaging, generation, prediction, inverse imaging (super-resolution and reconstruction), registration, and image analysis (segmentation and classification). For each task, we thoroughly examine and present in a tabular format the central physics-guided operation, the region of interest (with respect to human anatomy), the corresponding imaging modality, the dataset used for model training, the deep network architecture employed, and the primary physical process, equation, or principle utilized. Additionally, we also introduce a novel metric to compare the performance of PIMIA methods across different tasks and datasets. Based on this review, we summarize and distil our perspectives on the challenges, open research questions, and directions for future research. We highlight key open challenges in PIMIA, including selecting suitable physics priors and establishing a standardized benchmarking platform.

SADL: An Effective In-Context Learning Method for Compositional Visual QA

Large vision-language models (LVLMs) offer a novel capability for performing in-context learning (ICL) in Visual QA. When prompted with a few demonstrations of image-question-answer triplets, LVLMs have demonstrated the ability to discern underlying patterns and transfer this latent knowledge to answer new questions about unseen images without the need for expensive supervised fine-tuning. However, designing effective vision-language prompts, especially for compositional questions, remains poorly understood. Adapting language-only ICL techniques may not necessarily work because we need to bridge the visual-linguistic semantic gap: Symbolic concepts must be grounded in visual content, which does not share the syntactic linguistic structures. This paper introduces SADL, a new visual-linguistic prompting framework for the task. SADL revolves around three key components: SAmpling, Deliberation, and Pseudo-Labeling of image-question pairs. Given an image-question query, we sample image-question pairs from the training data that are in semantic proximity to the query. To address the compositional nature of questions, the deliberation step decomposes complex questions into a sequence of subquestions. Finally, the sequence is progressively annotated one subquestion at a time to generate a sequence of pseudo-labels. We investigate the behaviors of SADL under OpenFlamingo on large-scale Visual QA datasets, namely GQA, GQA-OOD, CLEVR, and CRIC. The evaluation demonstrates the critical roles of sampling in the neighborhood of the image, the decomposition of complex questions, and the accurate pairing of the subquestions and labels. These findings do not always align with those found in language-only ICL, suggesting fresh insights in vision-language settings.

SimSMoE: Solving Representational Collapse via Similarity Measure

Sparse mixture of experts (SMoE) have emerged as an effective approach for scaling large language models while keeping a constant computational cost. Regardless of several notable successes of SMoE, effective training such architecture remains elusive due to the representation collapse problem, which in turn harms model performance and causes parameter redundancy. In this work, we present Similarity-based Sparse Mixture of Experts (SimSMoE), a novel similarity of neural network algorithm, that guarantees a solution to address the representation collapse issue between experts given a fixed FLOPs budget. We conduct extensive empirical evaluations on three large language models for both Pre-training and Fine-tuning tasks to illustrate the efficacy, robustness, and scalability of our method. The results demonstrate that SimSMoE significantly enhances existing routing policy and outperforms other SMoE training methods in performance for the tasks.

Enhancing Length Extrapolation in Sequential Models with Pointer-Augmented Neural Memory

We propose Pointer-Augmented Neural Memory (PANM) to help neural networks understand and apply symbol processing to new, longer sequences of data. PANM integrates an external neural memory that uses novel physical addresses and pointer manipulation techniques to mimic human and computer symbol processing abilities. PANM facilitates pointer assignment, dereference, and arithmetic by explicitly using physical pointers to access memory content. Remarkably, it can learn to perform these operations through end-to-end training on sequence data, powering various sequential models. Our experiments demonstrate PANM's exceptional length extrapolating capabilities and improved performance in tasks that require symbol processing, such as algorithmic reasoning and Dyck language recognition. PANM helps Transformer achieve up to 100% generalization accuracy in compositional learning tasks and significantly better results in mathematical reasoning, question answering and machine translation tasks.

Revisiting the Dataset Bias Problem from a Statistical Perspective

In this paper, we study the "dataset bias" problem from a statistical standpoint, and identify the main cause of the problem as the strong correlation between a class attribute u and a non-class attribute b in the input x, represented by p(u|b) differing significantly from p(u). Since p(u|b) appears as part of the sampling distributions in the standard maximum log-likelihood (MLL) objective, a model trained on a biased dataset via MLL inherently incorporates such correlation into its parameters, leading to poor generalization to unbiased test data. From this observation, we propose to mitigate dataset bias via either weighting the objective of each sample n by \frac{1}{p(u_{n}|b_{n})} or sampling that sample with a weight proportional to \frac{1}{p(u_{n}|b_{n})}. While both methods are statistically equivalent, the former proves more stable and effective in practice. Additionally, we establish a connection between our debiasing approach and causal reasoning, reinforcing our method's theoretical foundation. However, when the bias label is unavailable, computing p(u|b) exactly is difficult. To overcome this challenge, we propose to approximate \frac{1}{p(u|b)} using a biased classifier trained with "bias amplification" losses. Extensive experiments on various biased datasets demonstrate the superiority of our method over existing debiasing techniques in most settings, validating our theoretical analysis.

Root Cause Explanation of Outliers under Noisy Mechanisms

Identifying root causes of anomalies in causal processes is vital across disciplines. Once identified, one can isolate the root causes and implement necessary measures to restore the normal operation. Causal processes are often modelled as graphs with entities being nodes and their paths/interconnections as edge. Existing work only consider the contribution of nodes in the generative process, thus can not attribute the outlier score to the edges of the mechanism if the anomaly occurs in the connections. In this paper, we consider both individual edge and node of each mechanism when identifying the root causes. We introduce a noisy functional causal model to account for this purpose. Then, we employ Bayesian learning and inference methods to infer the noises of the nodes and edges. We then represent the functional form of a target outlier leaf as a function of the node and edge noises. Finally, we propose an efficient gradient-based attribution method to compute the anomaly attribution scores which scales linearly with the number of nodes and edges. Experiments on simulated datasets and two real-world scenario datasets show better anomaly attribution performance of the proposed method compared to the baselines. Our method scales to larger graphs with more nodes and edges.

LaGR-SEQ: Language-Guided Reinforcement Learning with Sample-Efficient Querying

Large language models (LLMs) have recently demonstrated their impressive ability to provide context-aware responses via text. This ability could potentially be used to predict plausible solutions in sequential decision making tasks pertaining to pattern completion. For example, by observing a partial stack of cubes, LLMs can predict the correct sequence in which the remaining cubes should be stacked by extrapolating the observed patterns (e.g., cube sizes, colors or other attributes) in the partial stack. In this work, we introduce LaGR (Language-Guided Reinforcement learning), which uses this predictive ability of LLMs to propose solutions to tasks that have been partially completed by a primary reinforcement learning (RL) agent, in order to subsequently guide the latter's training. However, as RL training is generally not sample-efficient, deploying this approach would inherently imply that the LLM be repeatedly queried for solutions; a process that can be expensive and infeasible. To address this issue, we introduce SEQ (sample efficient querying), where we simultaneously train a secondary RL agent to decide when the LLM should be queried for solutions. Specifically, we use the quality of the solutions emanating from the LLM as the reward to train this agent. We show that our proposed framework LaGR-SEQ enables more efficient primary RL training, while simultaneously minimizing the number of queries to the LLM. We demonstrate our approach on a series of tasks and highlight the advantages of our approach, along with its limitations and potential future research directions.

Persistent-Transient Duality: A Multi-mechanism Approach for Modeling Human-Object Interaction

Humans are highly adaptable, swiftly switching between different modes to progressively handle different tasks, situations and contexts. In Human-object interaction (HOI) activities, these modes can be attributed to two mechanisms: (1) the large-scale consistent plan for the whole activity and (2) the small-scale children interactive actions that start and end along the timeline. While neuroscience and cognitive science have confirmed this multi-mechanism nature of human behavior, machine modeling approaches for human motion are trailing behind. While attempted to use gradually morphing structures (e.g., graph attention networks) to model the dynamic HOI patterns, they miss the expeditious and discrete mode-switching nature of the human motion. To bridge that gap, this work proposes to model two concurrent mechanisms that jointly control human motion: the Persistent process that runs continually on the global scale, and the Transient sub-processes that operate intermittently on the local context of the human while interacting with objects. These two mechanisms form an interactive Persistent-Transient Duality that synergistically governs the activity sequences. We model this conceptual duality by a parent-child neural network of Persistent and Transient channels with a dedicated neural module for dynamic mechanism switching. The framework is trialed on HOI motion forecasting. On two rich datasets and a wide variety of settings, the model consistently delivers superior performances, proving its suitability for the challenge.