Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to explore all possible materials experimentally. In this paper, we introduce FlowLLM, a novel generative model that combines large language models (LLMs) and Riemannian flow matching (RFM) to design novel crystalline materials. FlowLLM first fine-tunes an LLM to learn an effective base distribution of meta-stable crystals in a text representation. After converting to a graph representation, the RFM model takes samples from the LLM and iteratively refines the coordinates and lattice parameters. Our approach significantly outperforms state-of-the-art methods, increasing the generation rate of stable materials by over three times and increasing the rate for stable, unique, and novel crystals by $\sim50\%$ - a huge improvement on a difficult problem. Additionally, the crystals generated by FlowLLM are much closer to their relaxed state when compared with another leading model, significantly reducing post-hoc computational cost.

Recent advancements in foundation models have been successfully extended to the time series (TS) domain, facilitated by the emergence of large-scale TS datasets. However, previous efforts have primarily focused on designing model architectures to address explicit heterogeneity among datasets such as various numbers of channels, while often overlooking implicit heterogeneity such as varying dependencies between channels. In this work, we introduce the concept of partial channel dependence (PCD), which enables a more sophisticated adjustment of channel dependencies based on dataset-specific information. To achieve PCD, we propose a channel mask that captures the relationships between channels within a dataset using two key components: 1) a correlation matrix that encodes relative dependencies between channels, and 2) domain parameters that learn the absolute dependencies specific to each dataset, refining the correlation matrix. We validate the effectiveness of PCD across four tasks in TS including forecasting, classification, imputation, and anomaly detection, under diverse settings, including few-shot and zero-shot scenarios with both TS foundation models and single-task models. Code is available at https://github.com/seunghan96/CM.

Current approaches using sequential networks have shown promise in estimating field variables for dynamical systems, but they are often limited by high rollout errors. The unresolved issue of rollout error accumulation results in unreliable estimations as the network predicts further into the future, with each step's error compounding and leading to an increase in inaccuracy. Here, we introduce the State-Exchange Attention (SEA) module, a novel transformer-based module enabling information exchange between encoded fields through multi-head cross-attention. The cross-field multidirectional information exchange design enables all state variables in the system to exchange information with one another, capturing physical relationships and symmetries between fields. Additionally, we introduce an efficient ViT-like mesh autoencoder to generate spatially coherent mesh embeddings for a large number of meshing cells. The SEA integrated transformer demonstrates the state-of-the-art rollout error compared to other competitive baselines. Specifically, we outperform PbGMR-GMUS Transformer-RealNVP and GMR-GMUS Transformer, with a reduction in error of 88% and 91%, respectively. Furthermore, we demonstrate that the SEA module alone can reduce errors by 97% for state variables that are highly dependent on other states of the system. The repository for this work is available at: https://github.com/ParsaEsmati/SEA

Autonomous systems, such as self-driving cars and drones, have made significant strides in recent years by leveraging visual inputs and machine learning for decision-making and control. Despite their impressive performance, these vision-based controllers can make erroneous predictions when faced with novel or out-of-distribution inputs. Such errors can cascade into catastrophic system failures and compromise system safety. In this work, we compute Neural Reachable Tubes, which act as parameterized approximations of Backward Reachable Tubes to stress-test the vision-based controllers and mine their failure modes. The identified failures are then used to enhance the system safety through both offline and online methods. The online approach involves training a classifier as a run-time failure monitor to detect closed-loop, system-level failures, subsequently triggering a fallback controller that robustly handles these detected failures to preserve system safety. For the offline approach, we improve the original controller via incremental training using a carefully augmented failure dataset, resulting in a more robust controller that is resistant to the known failure modes. In either approach, the system is safeguarded against shortcomings that transcend the vision-based controller and pertain to the closed-loop safety of the overall system. We validate the proposed approaches on an autonomous aircraft taxiing task that involves using a vision-based controller to guide the aircraft towards the centerline of the runway. Our results show the efficacy of the proposed algorithms in identifying and handling system-level failures, outperforming methods that rely on controller prediction error or uncertainty quantification for identifying system failures.

We propose ActiveSplat, an autonomous high-fidelity reconstruction system leveraging Gaussian splatting. Taking advantage of efficient and realistic rendering, the system establishes a unified framework for online mapping, viewpoint selection, and path planning. The key to ActiveSplat is a hybrid map representation that integrates both dense information about the environment and a sparse abstraction of the workspace. Therefore, the system leverages sparse topology for efficient viewpoint sampling and path planning, while exploiting view-dependent dense prediction for viewpoint selection, facilitating efficient decision-making with promising accuracy and completeness. A hierarchical planning strategy based on the topological map is adopted to mitigate repetitive trajectories and improve local granularity given limited budgets, ensuring high-fidelity reconstruction with photorealistic view synthesis. Extensive experiments and ablation studies validate the efficacy of the proposed method in terms of reconstruction accuracy, data coverage, and exploration efficiency. Project page: https://li-yuetao.github.io/ActiveSplat/.

Sim2real for robotic manipulation is difficult due to the challenges of simulating complex contacts and generating realistic task distributions. To tackle the latter problem, we introduce ManipGen, which leverages a new class of policies for sim2real transfer: local policies. Locality enables a variety of appealing properties including invariances to absolute robot and object pose, skill ordering, and global scene configuration. We combine these policies with foundation models for vision, language and motion planning and demonstrate SOTA zero-shot performance of our method to Robosuite benchmark tasks in simulation (97%). We transfer our local policies from simulation to reality and observe they can solve unseen long-horizon manipulation tasks with up to 8 stages with significant pose, object and scene configuration variation. ManipGen outperforms SOTA approaches such as SayCan, OpenVLA, LLMTrajGen and VoxPoser across 50 real-world manipulation tasks by 36%, 76%, 62% and 60% respectively. Video results at https://mihdalal.github.io/manipgen/

Global Navigation Satellite System/Inertial Navigation System (GNSS/INS)/Vision integration based on factor graph optimization (FGO) has recently attracted extensive attention in navigation and robotics community. Integrity monitoring (IM) capability is required when FGO-based integrated navigation system is used for safety-critical applications. However, traditional researches on IM of integrated navigation system are mostly based on Kalman filter. It is urgent to develop effective IM scheme for FGO-based GNSS/INS/Vision integration. In this contribution, the position error bounding formula to ensure the integrity of the GNSS/INS/Vision integration based on FGO is designed and validated for the first time. It can be calculated by the linearized equations from the residuals of GNSS pseudo-range, IMU pre-integration and visual measurements. The specific position error bounding is given in the case of GNSS, INS and visual measurement faults. Field experiments were conducted to evaluate and validate the performance of the proposed position error bounding. Experimental results demonstrate that the proposed position error bounding for the GNSS/INS/Vision integration based on FGO can correctly fit the position error against different fault modes, and the availability of integrity in six fault modes is 100% after correct and timely fault exclusion.

When solving partial differential equations (PDEs), classical numerical methods often require fine mesh grids and small time stepping to meet stability, consistency, and convergence conditions, leading to high computational cost. Recently, machine learning has been increasingly utilized to solve PDE problems, but they often encounter challenges related to interpretability, generalizability, and strong dependency on rich labeled data. Hence, we introduce a new PDE-Preserved Coarse Correction Network (P$^2$C$^2$Net) to efficiently solve spatiotemporal PDE problems on coarse mesh grids in small data regimes. The model consists of two synergistic modules: (1) a trainable PDE block that learns to update the coarse solution (i.e., the system state), based on a high-order numerical scheme with boundary condition encoding, and (2) a neural network block that consistently corrects the solution on the fly. In particular, we propose a learnable symmetric Conv filter, with weights shared over the entire model, to accurately estimate the spatial derivatives of PDE based on the neural-corrected system state. The resulting physics-encoded model is capable of handling limited training data (e.g., 3--5 trajectories) and accelerates the prediction of PDE solutions on coarse spatiotemporal grids while maintaining a high accuracy. P$^2$C$^2$Net achieves consistent state-of-the-art performance with over 50\% gain (e.g., in terms of relative prediction error) across four datasets covering complex reaction-diffusion processes and turbulent flows.

With the growing demand for personalized assortment recommendations, concerns over data privacy have intensified, highlighting the urgent need for effective privacy-preserving strategies. This paper presents a novel framework for privacy-preserving dynamic assortment selection using the multinomial logit (MNL) bandits model. Our approach employs a perturbed upper confidence bound method, integrating calibrated noise into user utility estimates to balance between exploration and exploitation while ensuring robust privacy protection. We rigorously prove that our policy satisfies Joint Differential Privacy (JDP), which better suits dynamic environments than traditional differential privacy, effectively mitigating inference attack risks. This analysis is built upon a novel objective perturbation technique tailored for MNL bandits, which is also of independent interest. Theoretically, we derive a near-optimal regret bound of $\tilde{O}(\sqrt{T})$ for our policy and explicitly quantify how privacy protection impacts regret. Through extensive simulations and an application to the Expedia hotel dataset, we demonstrate substantial performance enhancements over the benchmark method.

To effectively address potential harms from AI systems, it is essential to identify and mitigate system-level hazards. Current analysis approaches focus on individual components of an AI system, like training data or models, in isolation, overlooking hazards from component interactions or how they are situated within a company's development process. To this end, we draw from the established field of system safety, which considers safety as an emergent property of the entire system, not just its components. In this work, we translate System Theoretic Process Analysis (STPA) - a recognized system safety framework - for analyzing AI operation and development processes. We focus on systems that rely on machine learning algorithms and conducted STPA on three case studies involving linear regression, reinforcement learning, and transformer-based generative models. Our analysis explored how STPA's control and system-theoretic perspectives apply to AI systems and whether unique AI traits - such as model opacity, capability uncertainty, and output complexity - necessitate significant modifications to the framework. We find that the key concepts and steps of conducting an STPA readily apply, albeit with a few adaptations tailored for AI systems. We present the Process-oriented Hazard Analysis for AI Systems (PHASE) as a guideline that adapts STPA concepts for AI, making STPA-based hazard analysis more accessible. PHASE enables four key affordances for analysts responsible for managing AI system harms: 1) detection of hazards at the systems level, including those from accumulation of disparate issues; 2) explicit acknowledgment of social factors contributing to experiences of algorithmic harms; 3) creation of traceable accountability chains between harms and those who can mitigate the harm; and 4) ongoing monitoring and mitigation of new hazards.