A Geometry-Aware Message Passing Neural Network for Modeling Aerodynamics over Airfoils

Computational modeling of aerodynamics is a key problem in aerospace engineering, often involving flows interacting with solid objects such as airfoils. Deep surrogate models have emerged as purely data-driven approaches that learn direct mappings from simulation conditions to solutions based on either simulation or experimental data. Here, we consider modeling of incompressible flows over solid objects, wherein geometric structures are a key factor in determining aerodynamics. To effectively incorporate geometries, we propose a message passing scheme that efficiently and expressively integrates the airfoil shape with the mesh representation. Under this framework, we first obtain a representation of the geometry in the form of a latent graph on the airfoil surface. We subsequently propagate this representation to all collocation points through message passing on a directed, bipartite graph. We demonstrate that this framework supports efficient training by downsampling the solution mesh while avoiding distribution shifts at test time when evaluated on the full mesh. To enable our model to be able to distinguish between distinct spatial regimes of dynamics relative to the airfoil, we represent mesh points in both a leading edge and trailing edge coordinate system. We further enhance the expressiveness of our coordinate system representations by embedding our hybrid Polar-Cartesian coordinates using sinusoidal and spherical harmonics bases. We additionally find that a change of basis to canonicalize input representations with respect to inlet velocity substantially improves generalization. Altogether, these design choices lead to a purely data-driven machine learning framework known as GeoMPNN, which won the Best Student Submission award at the NeurIPS 2024 ML4CFD Competition, placing 4th overall. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

SimLayerKV: A Simple Framework for Layer-Level KV Cache Reduction

Recent advancements in large language models (LLMs) have extended their capabilities to handle long contexts. However, increasing the number of model layers and the length of input sequences significantly escalates the memory required to store key-value (KV) cache, posing challenges for efficient inference. To mitigate this issue, we present SimLayerKV, a simple yet effective method that reduces inter-layer KV cache redundancies by selectively dropping cache in identified lazy layers. Our approach is based on the observation that certain layers in long-context LLMs exhibit "lazy" behavior, contributing less to modeling long-range dependencies compared to non-lazy layers. By analyzing attention weight patterns, we find that the behavior of these lazy layers is consistent across tokens during generation for a given input. This insight motivates our SimLayerKV, which identifies lazy layers and reduces their KV cache accordingly. SimLayerKV is training-free, generalizable, and can be implemented with only seven lines of code. We conduct extensive experiments on three representative LLMs, e.g., LLaMA2-7B, LLaMA3-8B, and Mistral-7B across 16 tasks from the LongBench benchmark. The results demonstrate that SimLayerKV achieves a KV cache compression ratio of 5$\times$ with only a 1.2% performance drop when combined with 4-bit quantization. Our code is available at https://github.com/sail-sg/SimLayerKV.

CONSULT: Contrastive Self-Supervised Learning for Few-shot Tumor Detection

Artificial intelligence aids in brain tumor detection via MRI scans, enhancing the accuracy and reducing the workload of medical professionals. However, in scenarios with extremely limited medical images, traditional deep learning approaches tend to fail due to the absence of anomalous images. Anomaly detection also suffers from ineffective feature extraction due to vague training process. Our work introduces a novel two-stage anomaly detection algorithm called CONSULT (CONtrastive Self-sUpervised Learning for few-shot Tumor detection). The first stage of CONSULT fine-tunes a pre-trained feature extractor specifically for MRI brain images, using a synthetic data generation pipeline to create tumor-like data. This process overcomes the lack of anomaly samples and enables the integration of attention mechanisms to focus on anomalous image segments. The first stage is to overcome the shortcomings of current anomaly detection in extracting features in high-variation data by incorporating Context-Aware Contrastive Learning and Self-supervised Feature Adversarial Learning. The second stage of CONSULT uses PatchCore for conventional feature extraction via the fine-tuned weights from the first stage. To summarize, we propose a self-supervised training scheme for anomaly detection, enhancing model performance and data reliability. Furthermore, our proposed contrastive loss, Tritanh Loss, stabilizes learning by offering a unique solution all while enhancing gradient flow. Finally, CONSULT achieves superior performance in few-shot brain tumor detection, demonstrating significant improvements over PatchCore by 9.4%, 12.9%, 10.2%, and 6.0% for 2, 4, 6, and 8 shots, respectively, while training exclusively on healthy images.

RICASSO: Reinforced Imbalance Learning with Class-Aware Self-Supervised Outliers Exposure

In real-world scenarios, deep learning models often face challenges from both imbalanced (long-tailed) and out-of-distribution (OOD) data. However, existing joint methods rely on real OOD data, which leads to unnecessary trade-offs. In contrast, our research shows that data mixing, a potent augmentation technique for long-tailed recognition, can generate pseudo-OOD data that exhibit the features of both in-distribution (ID) data and OOD data. Therefore, by using mixed data instead of real OOD data, we can address long-tailed recognition and OOD detection holistically. We propose a unified framework called Reinforced Imbalance Learning with Class-Aware Self-Supervised Outliers Exposure (RICASSO), where "self-supervised" denotes that we only use ID data for outlier exposure. RICASSO includes three main strategies: Norm-Odd-Duality-Based Outlier Exposure: Uses mixed data as pseudo-OOD data, enabling simultaneous ID data rebalancing and outlier exposure through a single loss function. Ambiguity-Aware Logits Adjustment: Utilizes the ambiguity of ID data to adaptively recalibrate logits. Contrastive Boundary-Center Learning: Combines Virtual Boundary Learning and Dual-Entropy Center Learning to use mixed data for better feature separation and clustering, with Representation Consistency Learning for robustness. Extensive experiments demonstrate that RICASSO achieves state-of-the-art performance in long-tailed recognition and significantly improves OOD detection compared to our baseline (27% improvement in AUROC and 61% reduction in FPR on the iNaturalist2018 dataset). On iNaturalist2018, we even outperforms methods using real OOD data. The code will be made public soon.

IRIS: Interactive Responsive Intelligent Segmentation for 3D Affordance Analysis

Recent advancements in large language and vision-language models have significantly enhanced multimodal understanding, yet translating high-level linguistic instructions into precise robotic actions in 3D space remains challenging. This paper introduces IRIS (Interactive Responsive Intelligent Segmentation), a novel training-free multimodal system for 3D affordance segmentation, alongside a benchmark for evaluating interactive language-guided affordance in everyday environments. IRIS integrates a large multimodal model with a specialized 3D vision network, enabling seamless fusion of 2D and 3D visual understanding with language comprehension. To facilitate evaluation, we present a dataset of 10 typical indoor environments, each with 50 images annotated for object actions and 3D affordance segmentation. Extensive experiments demonstrate IRIS's capability in handling interactive 3D affordance segmentation tasks across diverse settings, showcasing competitive performance across various metrics. Our results highlight IRIS's potential for enhancing human-robot interaction based on affordance understanding in complex indoor environments, advancing the development of more intuitive and efficient robotic systems for real-world applications.

Ask-before-Plan: Proactive Language Agents for Real-World Planning

The evolution of large language models (LLMs) has enhanced the planning capabilities of language agents in diverse real-world scenarios. Despite these advancements, the potential of LLM-powered agents to comprehend ambiguous user instructions for reasoning and decision-making is still under exploration. In this work, we introduce a new task, Proactive Agent Planning, which requires language agents to predict clarification needs based on user-agent conversation and agent-environment interaction, invoke external tools to collect valid information, and generate a plan to fulfill the user's demands. To study this practical problem, we establish a new benchmark dataset, Ask-before-Plan. To tackle the deficiency of LLMs in proactive planning, we propose a novel multi-agent framework, Clarification-Execution-Planning (\texttt{CEP}), which consists of three agents specialized in clarification, execution, and planning. We introduce the trajectory tuning scheme for the clarification agent and static execution agent, as well as the memory recollection mechanism for the dynamic execution agent. Extensive evaluations and comprehensive analyses conducted on the Ask-before-Plan dataset validate the effectiveness of our proposed framework.

Chain of Preference Optimization: Improving Chain-of-Thought Reasoning in LLMs

The recent development of chain-of-thought (CoT) decoding has enabled large language models (LLMs) to generate explicit logical reasoning paths for complex problem-solving. However, research indicates that these paths are not always deliberate and optimal. The tree-of-thought (ToT) method employs tree-searching to extensively explore the reasoning space and find better reasoning paths that CoT decoding might overlook. This deliberation, however, comes at the cost of significantly increased inference complexity. In this work, we demonstrate that fine-tuning LLMs leveraging the search tree constructed by ToT allows CoT to achieve similar or better performance, thereby avoiding the substantial inference burden. This is achieved through Chain of Preference Optimization (CPO), where LLMs are fine-tuned to align each step of the CoT reasoning paths with those of ToT using the inherent preference information in the tree-search process. Extensive experimental results show that CPO significantly improves LLM performance in solving a variety of complex problems, including question answering, fact verification, and arithmetic reasoning, demonstrating its effectiveness. Our code is available at https://github.com/sail-sg/CPO.

Non-destructive Degradation Pattern Decoupling for Ultra-early Battery Prototype Verification Using Physics-informed Machine Learning

Manufacturing complexities and uncertainties have impeded the transition from material prototypes to commercial batteries, making prototype verification critical to quality assessment. A fundamental challenge involves deciphering intertwined chemical processes to characterize degradation patterns and their quantitative relationship with battery performance. Here we show that a physics-informed machine learning approach can quantify and visualize temporally resolved losses concerning thermodynamics and kinetics only using electric signals. Our method enables non-destructive degradation pattern characterization, expediting temperature-adaptable predictions of entire lifetime trajectories, rather than end-of-life points. The verification speed is 25 times faster yet maintaining 95.1% accuracy across temperatures. Such advances facilitate more sustainable management of defective prototypes before massive production, establishing a 19.76 billion USD scrap material recycling market by 2060 in China. By incorporating stepwise charge acceptance as a measure of the initial manufacturing variability of normally identical batteries, we can immediately identify long-term degradation variations. We attribute the predictive power to interpreting machine learning insights using material-agnostic featurization taxonomy for degradation pattern decoupling. Our findings offer new possibilities for dynamic system analysis, such as battery prototype degradation, demonstrating that complex pattern evolutions can be accurately predicted in a non-destructive and data-driven fashion by integrating physics-informed machine learning.

Reinforcement Retrieval Leveraging Fine-grained Feedback for Fact Checking News Claims with Black-Box LLM

Retrieval-augmented language models have exhibited promising performance across various areas of natural language processing (NLP), including fact-critical tasks. However, due to the black-box nature of advanced large language models (LLMs) and the non-retrieval-oriented supervision signal of specific tasks, the training of retrieval model faces significant challenges under the setting of black-box LLM. We propose an approach leveraging Fine-grained Feedback with Reinforcement Retrieval (FFRR) to enhance fact-checking on news claims by using black-box LLM. FFRR adopts a two-level strategy to gather fine-grained feedback from the LLM, which serves as a reward for optimizing the retrieval policy, by rating the retrieved documents based on the non-retrieval ground truth of the task. We evaluate our model on two public datasets for real-world news claim verification, and the results demonstrate that FFRR achieves significant improvements over strong LLM-enabled and non-LLM baselines.

SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).