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Grigory Neustroev, Mirco Giacobbe, Anna Lukina

We introduce for the first time a neural-certificate framework for continuous-time stochastic dynamical systems. Autonomous learning systems in the physical world demand continuous-time reasoning, yet existing learnable certificates for probabilistic verification assume discretization of the time continuum. Inspired by the success of training neural Lyapunov certificates for deterministic continuous-time systems and neural supermartingale certificates for stochastic discrete-time systems, we propose a framework that bridges the gap between continuous-time and probabilistic neural certification for dynamical systems under complex requirements. Our method combines machine learning and symbolic reasoning to produce formally certified bounds on the probabilities that a nonlinear system satisfies specifications of reachability, avoidance, and persistence. We present both the theoretical justification and the algorithmic implementation of our framework and showcase its efficacy on popular benchmarks.

Jiaqi Yang, Enming Liang, Zicheng Su, Zhichao Zou, Peng Zhen, Jiecheng Guo, Wanjing Ma, Kun An

Decision-focused learning (DFL) offers an end-to-end approach to the predict-then-optimize (PO) framework by training predictive models directly on decision loss (DL), enhancing decision-making performance within PO contexts. However, the implementation of DFL poses distinct challenges. Primarily, DL can result in deviation from the physical significance of the predictions under limited data. Additionally, some predictive models are non-differentiable or black-box, which cannot be adjusted using gradient-based methods. To tackle the above challenges, we propose a novel framework, Decision-Focused Fine-tuning (DFF), which embeds the DFL module into the PO pipeline via a novel bias correction module. DFF is formulated as a constrained optimization problem that maintains the proximity of the DL-enhanced model to the original predictive model within a defined trust region. We theoretically prove that DFF strictly confines prediction bias within a predetermined upper bound, even with limited datasets, thereby substantially reducing prediction shifts caused by DL under limited data. Furthermore, the bias correction module can be integrated into diverse predictive models, enhancing adaptability to a broad range of PO tasks. Extensive evaluations on synthetic and real-world datasets, including network flow, portfolio optimization, and resource allocation problems with different predictive models, demonstrate that DFF not only improves decision performance but also adheres to fine-tuning constraints, showcasing robust adaptability across various scenarios.

Artem Zholus, Maksim Kuznetsov, Roman Schutski, Rim Shayakhmetov, Daniil Polykovskiy, Sarath Chandar, Alex Zhavoronkov

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. This paper presents a novel generative model, BindGPT, which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pre-train BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pre-trained language model can serve at the same time as a 3D molecular generative model, a conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such a simple conceptual approach combined with pre-training and scaling can perform on par or better than the current best-specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.

Jiefu Ou, Arda Uzunoğlu, Benjamin Van Durme, Daniel Khashabi

AI systems make decisions in physical environments through primitive actions or affordances that are accessed via API calls. While deploying AI agents in the real world involves numerous high-level actions, existing embodied simulators offer a limited set of domain-salient APIs. This naturally brings up the questions: how many primitive actions (APIs) are needed for a versatile embodied agent, and how should they look like? We explore this via a thought experiment: assuming that wikiHow tutorials cover a wide variety of human-written tasks, what is the space of APIs needed to cover these instructions? We propose a framework to iteratively induce new APIs by grounding wikiHow instruction to situated agent policies. Inspired by recent successes in large language models (LLMs) for embodied planning, we propose a few-shot prompting to steer GPT-4 to generate Pythonic programs as agent policies and bootstrap a universe of APIs by 1) reusing a seed set of APIs; and then 2) fabricate new API calls when necessary. The focus of this thought experiment is on defining these APIs rather than their excitability. We apply the proposed pipeline on instructions from wiki- How tutorials. On a small fraction (0.5%) of tutorials, we induce an action space of 300+ APIs necessary for capturing the rich variety of tasks in the physical world. A detailed automatic and human analysis of the induction output reveals that the proposed pipeline enables effective reuse and creation of APIs. Moreover, a manual review revealed that existing simulators support only a small subset of the induced APIs (9 of the top 50 frequent APIs), motivating the development of action-rich embodied environments.

Kshitij Mishra, Manisha Burja, Asif Ekbal

Individuals living with disabilities often face challenges in their daily lives, from managing physical tasks to coping with emotional needs. It is imperative to provide them with personalized, courteous, and empathetic support that can address their unique needs. To bridge this gap, we propose an Empathetic Disability Support System (EDiSS), designed to offer personalized support tailored with correct politeness and empathetic strategies as per individual users’ OCEAN traits, gender, and age. To train EDiSS, first, a specialized personalized disability support dialogue dataset (PDCARE) is created encompassing a wide spectrum of disabilities, such as Spinal Cord Injuries, Neurological Disorders, Orthopedic Disabilities, etc, and support areas like Physical Therapy Exercises, Pain Management, Emotional Support, etc. EDiSS employs a reinforcement learning-based dialogue model with a novel reward function. It adapts its tone and content based on the user’s persona, gender, and age to provide respectful and empathetic assistance across various aspects of daily living. Our experiments and evaluation demonstrate the effectiveness of EDiSS in improving the quality of life of individuals with disabilities, marking a significant advancement in leveraging technology to provide much-needed support and assistance in their daily challenges.

Shifu Hou, Rick Johnson, Ramandeep Makhija, Lingwei Chen, Yanfang Ye

Large Language Models (LLMs) have demonstrated significant potential across various applications, but their use as AI copilots in complex and specialized tasks is often hindered by AI hallucinations, where models generate outputs that seem plausible but are incorrect. To address this challenge, we develop AutoFEA, an intelligent system that integrates LLMs with Finite Element Analysis (FEA) to automate the generation of FEA input files. Our approach features a novel planning method and a graph convolutional network (GCN)-Transformer Link Prediction retrieval model, which enhances the accuracy and reliability of the generated simulations. The AutoFEA system proceeds with key steps: dataset preparation, step-by-step planning, GCN-Transformer Link Prediction retrieval, LLM-driven code generation, and simulation using CalculiX. In this workflow, the GCN-Transformer model predicts and retrieves relevant example codes based on relationships between different steps in the FEA process, guiding the LLM in generating accurate simulation codes. We validate AutoFEA using a specialized dataset of 512 meticulously prepared FEA projects, which provides a robust foundation for training and evaluation. Our results demonstrate that AutoFEA significantly reduces AI hallucinations by grounding LLM outputs in physically accurate simulation data, thereby improving the success rate and accuracy of FEA simulations and paving the way for future advancements in AI-assisted engineering tasks.

Wen Cheng, Ke Sun, Xinyu Zhang, Wei Wang

The rapid development of large language models (LLMs) has significantly advanced code completion capabilities, giving rise to a new generation of LLM-based Code Completion Tools (LCCTs). Unlike general-purpose LLMs, these tools possess unique workflows, integrating multiple information sources as input and prioritizing code suggestions over natural language interaction, which introduces distinct security challenges. Additionally, LCCTs often rely on proprietary code datasets for training, raising concerns about the potential exposure of sensitive data. This paper exploits these distinct characteristics of LCCTs to develop targeted attack methodologies on two critical security risks: jailbreaking and training data extraction attacks. Our experimental results expose significant vulnerabilities within LCCTs, including a 99.4% success rate in jailbreaking attacks on GitHub Copilot and a 46.3% success rate on Amazon Q. Furthermore, We successfully extracted sensitive user data from GitHub Copilot, including 54 real email addresses and 314 physical addresses associated with GitHub usernames. Our study also demonstrates that these code-based attack methods are effective against general-purpose LLMs, highlighting a broader security misalignment in the handling of code by modern LLMs. These findings underscore critical security challenges associated with LCCTs and suggest essential directions for strengthening their security frameworks.

Xiaoyuan Zhang, Xinyan Cai, Bo Liu, Weidong Huang, Song-Chun Zhu, Siyuan Qi, Yaodong Yang

Differentiable environments have heralded new possibilities for learning control policies by offering rich differentiable information that facilitates gradient-based methods. In comparison to prevailing model-free reinforcement learning approaches, model-based reinforcement learning (MBRL) methods exhibit the potential to effectively harness the power of differentiable information for recovering the underlying physical dynamics. However, this presents two primary challenges: effectively utilizing differentiable information to 1) construct models with more accurate dynamic prediction and 2) enhance the stability of policy training. In this paper, we propose a Differentiable Information Enhanced MBRL method, MB-MIX, to address both challenges. Firstly, we adopt a Sobolev model training approach that penalizes incorrect model gradient outputs, enhancing prediction accuracy and yielding more precise models that faithfully capture system dynamics. Secondly, we introduce mixing lengths of truncated learning windows to reduce the variance in policy gradient estimation, resulting in improved stability during policy learning. To validate the effectiveness of our approach in differentiable environments, we provide theoretical analysis and empirical results. Notably, our approach outperforms previous model-based and model-free methods, in multiple challenging tasks involving controllable rigid robots such as humanoid robots' motion control and deformable object manipulation.

Junhuan Yang, Yuzhou Zhang, Yi Sheng, Youzuo Lin, Lei Yang

Recently, the advent of generative AI technologies has made transformational impacts on our daily lives, yet its application in scientific applications remains in its early stages. Data scarcity is a major, well-known barrier in data-driven scientific computing, so physics-guided generative AI holds significant promise. In scientific computing, most tasks study the conversion of multiple data modalities to describe physical phenomena, for example, spatial and waveform in seismic imaging, time and frequency in signal processing, and temporal and spectral in climate modeling; as such, multi-modal pairwise data generation is highly required instead of single-modal data generation, which is usually used in natural images (e.g., faces, scenery). Moreover, in real-world applications, the unbalance of available data in terms of modalities commonly exists; for example, the spatial data (i.e., velocity maps) in seismic imaging can be easily simulated, but real-world seismic waveform is largely lacking. While the most recent efforts enable the powerful diffusion model to generate multi-modal data, how to leverage the unbalanced available data is still unclear. In this work, we use seismic imaging in subsurface geophysics as a vehicle to present "UB-Diff", a novel diffusion model for multi-modal paired scientific data generation. One major innovation is a one-in-two-out encoder-decoder network structure, which can ensure pairwise data is obtained from a co-latent representation. Then, the co-latent representation will be used by the diffusion process for pairwise data generation. Experimental results on the OpenFWI dataset show that UB-Diff significantly outperforms existing techniques in terms of Fréchet Inception Distance (FID) score and pairwise evaluation, indicating the generation of reliable and useful multi-modal pairwise data.

Xiaoran Xu, Jiangang Yang, Wenhui Shi, Siyuan Ding, Luqing Luo, Jian Liu

Single-Domain Generalized Object Detection (S-DGOD) aims to train on a single source domain for robust performance across a variety of unseen target domains by taking advantage of an object detector. Existing S-DGOD approaches often rely on data augmentation strategies, including a composition of visual transformations, to enhance the detector's generalization ability. However, the absence of real-world prior knowledge hinders data augmentation from contributing to the diversity of training data distributions. To address this issue, we propose PhysAug, a novel physical model-based non-ideal imaging condition data augmentation method, to enhance the adaptability of the S-DGOD tasks. Drawing upon the principles of atmospheric optics, we develop a universal perturbation model that serves as the foundation for our proposed PhysAug. Given that visual perturbations typically arise from the interaction of light with atmospheric particles, the image frequency spectrum is harnessed to simulate real-world variations during training. This approach fosters the detector to learn domain-invariant representations, thereby enhancing its ability to generalize across various settings. Without altering the network architecture or loss function, our approach significantly outperforms the state-of-the-art across various S-DGOD datasets. In particular, it achieves a substantial improvement of 7.3% and 7.2% over the baseline on DWD and Cityscape-C, highlighting its enhanced generalizability in real-world settings.

Tingxiong Xiao, Yuxiao Cheng, Jinli Suo

Scientific discovery serves as the cornerstone for advances in various fields, from the fundamental laws of physics to the intricate mechanisms of biology. However, two existing mainstream methods---symbolic regression and dimensional analysis, are significantly limited in this task: the former suffers from low computational efficiency due to the vast search space and often results in formulas without physical meaning; the latter provides a useful theoretical framework but also struggles in searching in a huge space because of lacking effective analysis for the latent variables. To address this issue, here we propose a framework for efficiently discovering underlying formulas in data, named FIND. We draw inspiration from Buckingham’s Pi theorem, imposing dimensional constraints on the input and output, thereby ensuring discovered expressions possess physical meaning. Additionally, we propose a theoretical scheme for identifying the latent structure as well as a coarse-to-fine framework, significantly reducing the search space of latent variables. This framework not only improves computational efficiency but also enhances model interpretability. From comprehensive experimental validation, FIND showcases its potential to uncover meaningful scientific insights across various domains, providing a robust tool for advancing our understanding of unknown systems.

Georgios Tertytchny, Georgios L. Stavrinides, Maria K. Michael

To address the challenges of imbalanced multi-class datasets typically used for rare event detection in critical cyber-physical systems, we propose an optimal, efficient, and adaptable mixed integer programming (MIP) ensemble weighting scheme. Our approach leverages the diverse capabilities of the classifier ensemble on a granular per class basis, while optimizing the weights of classifier-class pairs using elastic net regularization for improved robustness and generalization. Additionally, it seamlessly and optimally selects a predefined number of classifiers from a given set. We evaluate and compare our MIP-based method against six well-established weighting schemes, using representative datasets and suitable metrics, under various ensemble sizes. The experimental results reveal that MIP outperforms all existing approaches, achieving an improvement in balanced accuracy ranging from 0.99% to 7.31%, with an overall average of 4.53% across all datasets and ensemble sizes. Furthermore, it attains an overall average increase of 4.63%, 4.60%, and 4.61% in macro-averaged precision, recall, and F1-score, respectively, while maintaining computational efficiency.

Robert Reed, Luca Laurenti, Morteza Lahijanian

Gaussian Process Regression (GPR) is a powerful and elegant method for learning complex functions from noisy data with a wide range of applications, including in safety-critical domains. Such applications have two key features: (i) they require rigorous error quantification, and (ii) the noise is often bounded and non-Gaussian due to, e.g., physical constraints. While error bounds for applying GPR in the presence of non-Gaussian noise exist, they tend to be overly restrictive and conservative in practice. In this paper, we provide novel error bounds for GPR under bounded support noise. Specifically, by relying on concentration inequalities and assuming that the latent function has low complexity in the reproducing kernel Hilbert space (RKHS) corresponding to the GP kernel, we derive both probabilistic and deterministic bounds on the error of the GPR. We show that these errors are substantially tighter than existing state-of-the-art bounds and are particularly well-suited for GPR with neural network kernels, i.e., Deep Kernel Learning (DKL). Furthermore, motivated by applications in safety-critical domains, we illustrate how these bounds can be combined with stochastic barrier functions to successfully quantify the safety probability of an unknown dynamical system from finite data. We validate the efficacy of our approach through several benchmarks and comparisons against existing bounds. The results show that our bounds are consistently smaller, and that DKLs can produce error bounds tighter than sample noise, significantly improving the safety probability of control systems.

Minh-Duc Nguyen, Phuong Mai Dinh, Quang-Huy Nguyen, Long P. Hoang, Dung D. Le

Expensive multi-objective optimization problems (EMOPs) are common in real-world scenarios where evaluating objective functions is costly and involves extensive computations or physical experiments. Current Pareto set learning methods for such problems often rely on surrogate models like Gaussian processes to approximate the objective functions. These surrogate models can become fragmented, resulting in numerous small uncertain regions between explored solutions. When using acquisition functions such as the Lower Confidence Bound (LCB), these uncertain regions can turn into pseudo-local optima, complicating the search for globally optimal solutions. To address these challenges, we propose a novel approach called SVH-PSL, which integrates Stein Variational Gradient Descent (SVGD) with Hypernetworks for efficient Pareto set learning. Our method addresses the issues of fragmented surrogate models and pseudo-local optima by collectively moving particles in a manner that smooths out the solution space. The particles interact with each other through a kernel function, which helps maintain diversity and encourages the exploration of underexplored regions. This kernel-based interaction prevents particles from clustering around pseudo-local optima and promotes convergence towards globally optimal solutions. Our approach aims to establish robust relationships between trade-off reference vectors and their corresponding true Pareto solutions, overcoming the limitations of existing methods. Through extensive experiments across both synthetic and real-world MOO benchmarks, we demonstrate that SVH-PSL significantly improves the quality of the learned Pareto set, offering a promising solution for expensive multi-objective optimization problems.

Yiping Liu, Jiahao Yang, Xuanbai Ren, Zhang Xinyi, Yuansheng Liu, Bosheng Song, Xiangxiang Zeng, Hisao Ishibuchi

Molecular design inherently involves the optimization of multiple conflicting objectives, such as enhancing bio-activity and ensuring synthesizability. Evaluating these objectives often requires resource-intensive computations or physical experiments. Current molecular design methodologies typically approximate the Pareto set using a limited number of molecules. In this paper, we present an innovative approach, called Multi-Objective Molecular Design through Learning Latent Pareto Set (MLPS). MLPS initially utilizes an encoder-decoder model to seamlessly transform the discrete chemical space into a continuous latent space. We then employ local Bayesian optimization models to efficiently search for local optimal solutions (i.e., molecules) within predefined trust regions. Using surrogate objective values derived from these local models, we train a global Pareto set learning model to understand the mapping between direction vectors (called “preferences”) in the objective space and the entire Pareto set in the continuous latent space. Both the global Pareto set learning model and local Bayesian optimization models collaborate to discover high-quality solutions and adapt the trust regions dynamically. Our work is an effective endeavor towards learning the Pareto set for multi-objective molecular design, providing decision-makers with the capability to fine-tune their preferences and thoroughly explore the Pareto set. Experimental results demonstrate that MLPS achieves state-of-the-art performance across various multi-objective scenarios, encompassing diverse objective types and varying numbers of objectives. The effectiveness of MLPS was further validated through real-world challenges in discovering antifungal peptides with low toxicity and high activity.

Pengwei Liu, Pengkai Wang, Xingyu Ren, Hangjie Yuan, Zhongkai Hao, Chao Xu, Shengze Cai, Dong Ni

Obtaining high-precision aerodynamics in the automotive industry relies on large-scale simulations with computational fluid dynamics, which are generally time-consuming and computationally expensive. Recent advances in operator learning for partial differential equations offer promising improvements in terms of efficiency. However, capturing intricate physical correlations from extensive and varying geometries while balancing large-scale discretization and computational costs remains a significant challenge. To address these issues, we propose **AeroGTO**, an efficient graph-transformer operator designed specifically for learning large-scale aerodynamics in engineering applications. AeroGTO combines local feature extraction through message passing and global correlation capturing via projection-inspired attention, employing a frequency-enhanced graph neural network augmented with k-nearest neighbors to handle three-dimensional (3D) irregular geometries. Moreover, the transformer architecture adeptly manages multi-level dependencies with only linear complexity concerning the number of mesh points, enabling fast inference of the model. Given a car's 3D mesh, AeroGTO accurately predicts surface pressure and estimates drag. In comparisons with five advanced models, AeroGTO is extensively tested on two industry-standard benchmarks, Ahmed-Body and DrivAerNet, achieving a 7.36% improvement in surface pressure prediction and a 10.71% boost in drag coefficient estimation, with fewer FLOPs and only 1% of the parameters used by the prior leading method.

Hao Li, Fanggao Wan, Yue Su, Yue Wu, Mingyang Zhang, Maoguo Gong

When the current physical adversarial patches cannot deceive thermal infrared detectors, the existing techniques implement adversarial attacks from scratch, such as digital patch generation, material production, and physical deployment. Besides, it is difficult to finely regulate infrared radiation. To address these issues, this paper designs an adversarial thermal display (AdvDisplay ) by assembling thermoelectric coolers (TECs) as an array. Specifically, to reduce the gap between patches in the physical and digital worlds and decrease the power of AdvDisplay device, heat transfer loss and electric power loss are designed to guide the patch optimization. In addition, a precise temperature control scheme for AdvDisplay is proposed based on proportional-integral-derivative (PID) control. Due to the accurate temperature regulation and the reusability of AdvDisplay , our method is able to improve the attack success rate and the efficiency of physical deployments. Extensive experimental results indicate that the proposed method possesses superior adversarial effectiveness compared to other methods and demonstrates strong robustness in physical attacks.

Ganghun Lee, Minji Kim, Minsu Lee, Byoung-Tak Zhang

In continuous domains, reinforcement learning policies are often based on Gaussian distributions for their generality. However, the unbounded support of Gaussian policy can cause a bias toward sampling boundary actions in many continuous control tasks that impose action limits due to physical constraints. This "boundary action bias'' can negatively impact training in algorithms like Proximal Policy Optimization. Despite this, it has been overlooked in many existing research and applications. In this paper, we revisit this issue by presenting illustrative explanations and analysis from the sampling point of view. Then, we introduce a truncated Gaussian policy with inherent bounds as a minimal alternative to mitigate the bias. However, we find that the plain truncated Gaussian policy may lay the counter-bias, preferring interior actions: to balance the bias, we ultimately propose a scale-adjusted truncated Gaussian policy, where the distribution scale shrinks if the location is near the boundaries. This property makes boundary actions deterministic more than in plain truncated Gaussian, but still less than in original Gaussian. Extensive empirical studies and comparisons on various continuous control tasks demonstrate that the truncated Gaussian policies significantly reduce the rate of boundary action usage, while scale-adjusted ones successfully balance the bias and counter-bias. It generally outperforms the Gaussian policy and shows competitive results compared to other approaches designed to counteract the bias.

Zijian Huang, Wenda Chu, Linyi Li, Chejian Xu, Bo Li

Multi-sensor fusion systems (MSFs) play a vital role as the perception module in modern autonomous vehicles (AVs). Therefore, ensuring their robustness against common and realistic adversarial semantic transformations, such as rotation and shifting in the physical world, is crucial for the safety of AVs. While empirical evidence suggests that MSFs exhibit improved robustness compared to single-modal models, they are still vulnerable to adversarial semantic transformations. In addition, although many empirical defenses have been proposed, several works show that these defenses can be further attacked by new adaptive attacks. So far, there is no certified defense proposed for MSFs. In this work, we propose the first robustness certification framework COMMIT to certify the robustness of multi-sensor fusion systems against semantic attacks. In particular, we propose a practical anisotropic noise mechanism that leverages randomized smoothing on multi-modal data and performs a grid-based splitting method to characterize complex semantic transformations. We also propose efficient algorithms to compute the certification in terms of object detection accuracy and IoU for large-scale MSF models. Empirically, we evaluate the efficacy of COMMIT in different settings and provide a comprehensive benchmark of certified robustness for different MSF models using the CARLA simulation platform. We show that the certification for MSF models is at most 48.39% higher than that of single-modal models, which validates the advantages of MSF models. We believe our certification framework and benchmark will contribute an important step towards certifiably robust AVs in practice.

Paul Ghanem, Ahmet Demirkaya, Tales Imbiriba, Alireza Ramezani, Zachary Danziger, Deniz Erdogmus

Learning dynamics governing physical and spatiotemporal processes is a challenging problem, especially in scenarios where states are partially measured. In this work, we tackle the problem of learning dynamics governing these systems when parts of the system's states are not measured, specifically when the dynamics generating the non-measured states are unknown. Inspired by state estimation theory and Physics Informed Neural ODEs, we present a sequential optimization framework in which dynamics governing unmeasured processes can be learned. We demonstrate the performance of the proposed approach leveraging both numerical simulations and a real dataset extracted from an electro-mechanical positioning system. We show how the underlying equations fit into our formalism and demonstrate the improved performance of the proposed method when compared with standard baselines.