Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More importantly, experiments show that they face a serious sub-property confusion (SPC) problem. To address the above challenges, from a decoupled perspective, we introduce the XRDecoupler framework, a problem-solving arsenal specifically designed to tackle the SPC problem. Imitating the thinking process of chemists, we innovatively incorporate multidimensional crystal symmetry information as superclass guidance to ensure that the model's prediction process aligns with chemical intuition. We further design a hierarchical PXRD pattern learning model and a multi-objective optimization approach to achieve high-quality representation and balanced optimization. Comprehensive evaluations on three mainstream databases (e.g., CCDC, CoREMOF, and InorganicData) demonstrate that XRDecoupler excels in performance, interpretability, and generalization.

Multi-modal learning (MML) aims to integrate information from multiple modalities, which is expected to lead to superior performance over single-modality learning. However, recent studies have shown that MML can underperform, even compared to single-modality approaches, due to imbalanced learning across modalities. Methods have been proposed to alleviate this imbalance issue using different heuristics, which often lead to computationally intensive subroutines. In this paper, we reformulate the MML problem as a multi-objective optimization (MOO) problem that overcomes the imbalanced learning issue among modalities and propose a gradient-based algorithm to solve the modified MML problem. We provide convergence guarantees for the proposed method, and empirical evaluations on popular MML benchmarks showcasing the improved performance of the proposed method over existing balanced MML and MOO baselines, with up to ~20x reduction in subroutine computation time. Our code is available at https://github.com/heshandevaka/MIMO.

In the fast-moving consumer goods (FMCG) industry, deciding where to place physical assets, such as commercial beverage coolers, can directly impact revenue growth and execution efficiency. Although churn prediction and demand forecasting have been widely studied in B2B contexts, the use of machine learning to guide asset allocation remains relatively unexplored. This paper presents a framework focused on predicting which beverage clients are most likely to deliver strong returns in volume after receiving a cooler. Using a private dataset from a well-known Central American brewing and beverage company of 3,119 B2B traditional trade channel clients that received a cooler from 2022-01 to 2024-07, and tracking 12 months of sales transactions before and after cooler installation, three growth thresholds were defined: 10%, 30% and 50% growth in sales volume year over year. The analysis compares results of machine learning models such as XGBoost, LightGBM, and CatBoost combined with SHAP for interpretable feature analysis in order to have insights into improving business operations related to cooler allocation; the results show that the best model has AUC scores of 0.857, 0.877, and 0.898 across the thresholds on the validation set. Simulations suggest that this approach can improve ROI because it better selects potential clients to grow at the expected level and increases cost savings by not assigning clients that will not grow, compared to traditional volume-based approaches with substantial business management recommendations

The optimization of urban traffic is threatened by the complexity of achieving a balance between transport efficiency and the maintenance of privacy, as well as the equitable distribution of traffic based on socioeconomically diverse neighborhoods. Current centralized traffic management schemes invade user location privacy and further entrench traffic disparity by offering disadvantaged route suggestions, whereas current federated learning frameworks do not consider fairness constraints in multi-objective traffic settings. This study presents a privacy-preserving federated learning framework, termed FedFair-Traffic, that jointly and simultaneously optimizes travel efficiency, traffic fairness, and differential privacy protection. This is the first attempt to integrate three conflicting objectives to improve urban transportation systems. The proposed methodology enables collaborative learning between related vehicles with data locality by integrating Graph Neural Networks with differential privacy mechanisms ($ε$-privacy guarantees) and Gini coefficient-based fair constraints using multi-objective optimization. The framework uses federated aggregation methods of gradient clipping and noise injection to provide differential privacy and optimize Pareto-efficient solutions for the efficiency-fairness tradeoff. Real-world comprehensive experiments on the METR-LA traffic dataset showed that FedFair-Traffic can reduce the average travel time by 7\% (14.2 minutes) compared with their centralized baselines, promote traffic fairness by 73\% (Gini coefficient, 0.78), and offer high privacy protection (privacy score, 0.8) with an 89\% reduction in communication overhead. These outcomes demonstrate that FedFair-Traffic is a scalable privacy-aware smart city infrastructure with possible use-cases in metropolitan traffic flow control and federated transportation networks.

Abstract--This paper studies optimization proxies--machine learning (ML) models trained to efficiently predict optimal solutions for AC Optimal Power Flow (ACOPF) problems. While promising, optimization proxy performance heavily depends on training data quality. T o address this limitation, this paper introduces a novel active sampling framework for ACOPF optimization proxies designed to generate realistic and diverse training data. The framework actively explores varied, flexible problem specifications reflecting plausible operational realities. More importantly, the approach uses optimization-specific quantities (active constraint sets) that better capture the salient features of an ACOPF that lead to the optimal solution. Numerical results show superior generalization over existing sampling methods with an equivalent training budget, significantly advancing the state-of-practice for trustworthy ACOPF optimization proxies.

Abstract--This paper focuses on dynamic origin-destination matrix estimation (DODE), a crucial calibration process necessary for the effective application of microscopic traffic simulations. The fundamental challenge of the DODE problem in microscopic simulations stems from the complex temporal dynamics and inherent uncertainty of individual vehicle dynamics. This makes it highly challenging to precisely determine which vehicle traverses which link at any given moment, resulting in intricate and often ambiguous relationships between origin-destination (OD) matrices and their contributions to resultant link flows. This phenomenon constitutes the credit assignment problem, a central challenge addressed in this study . We formulate the DODE problem as a Markov Decision Process (MDP) and propose a novel framework that applies model-free deep reinforcement learning (DRL). Within our proposed framework, the agent learns an optimal policy to sequentially generate OD matrices, refining its strategy through direct interaction with the simulation environment. The proposed method is validated on the Nguyen-Dupuis network using SUMO, where its performance is evaluated against ground-truth link flows aggregated at 5-minute intervals over a 30-minute horizon. Experimental results demonstrate that our approach achieves a 43.2% reduction in mean squared error (MSE) compared to the best-performing conventional baseline. By reframing DODE as a sequential decision-making problem, our approach addresses the credit assignment challenge through its learned policy, thereby overcoming the limitations of conventional methods and proposing a novel framework for calibration of microscopic traffic simulations. Modern strategies, such as speed harmonization, lane-changing control, and adaptive traffic signal control, are now predominantly designed and evaluated at the microscopic level, marking a significant shift in traffic management paradigms [2], [3], [4].

The core principle of PlaCo is to provide a high-level interface for specifying robot control problems, while internally reformulating them into the QP formulation introduced in equation (1) expected by efficient numerical solvers. This section illustrates how common robotics problems naturally reduce to this form. First, Section III-A recalls the equivalence between least-squares objectives and the standard QP formulation. Section III-B extends this formulation to the case of multiple objectives. Section III-C discusses how to incorporate hard and soft constraints into the QP framework. Section III-D introduces integrated decision variables, which allow system dynamics to be embedded directly into the QP problem. Finally, Section III-E presents how QR factorization is used to reduce the dimensionality of the optimization problem. An usage example is provided in Appendix A to illustrate the problem specification process in PlaCo. A. From least-squares to standard QP formulation A least-squares minimization problem is formulated as min

We introduce disciplined biconvex programming (DBCP), a modeling framework for specifying and solving biconvex optimization problems. Biconvex optimization problems arise in various applications, including machine learning, signal processing, computational science, and control. Solving a biconvex optimization problem in practice usually resolves to heuristic methods based on alternate convex search (ACS), which iteratively optimizes over one block of variables while keeping the other fixed, so that the resulting subproblems are convex and can be efficiently solved. However, designing and implementing an ACS solver for a specific biconvex optimization problem usually requires significant effort from the user, which can be tedious and error-prone. DBCP extends the principles of disciplined convex programming to biconvex problems, allowing users to specify biconvex optimization problems in a natural way based on a small number of syntax rules. The resulting problem can then be automatically split and transformed into convex subproblems, for which a customized ACS solver is then generated and applied. DBCP allows users to quickly experiment with different biconvex problem formulations, without expertise in convex optimization. We implement DBCP into the open source Python package dbcp, as an extension to the famous domain specific language CVXPY for convex optimization.

Despite significant work on low-bit quantization-aware training (QAT), there is still an accuracy gap between such techniques and native training. To address this, we introduce CAGE (Curvature-Aware Gradient Estimation), a new QAT method that augments the straight-through estimator (STE) gradient with a curvature-aware correction designed to counteract the loss increase induced by quantization. CAGE is derived from a multi-objective view of QAT that balances loss minimization with the quantization constraints, yielding a principled correction term that depends on local curvature information. On the theoretical side, we introduce the notion of Pareto-optimal solutions for quantized optimization, and establish that CAGE yields strong convergence guarantees in the smooth non-convex setting. In terms of implementation, our approach is optimizer-agnostic, but we provide a highly-efficient implementation that leverages Adam statistics. CAGE significantly improves upon the prior state-of-the-art methods in terms of accuracy, for similar computational cost: for QAT fine-tuning, it halves the compression accuracy loss relative to the prior best method, while for QAT pre-training of Llama models, its accuracy for 3-bit weights-and-activations (W3A3) matches the accuracy achieved at 4-bits (W4A4) with the prior best method. The official implementation can be found over https://github.com/IST-DASLab/CAGE .

Long context training is crucial for LLM's context extension. Existing schemes, such as sequence parallelism, incur substantial communication overhead. Pipeline parallelism (PP) reduces this cost, but its effectiveness hinges on partitioning granularity. Batch-level PP dividing input samples exhibits high memory consumption in long-context scenario, whereas token-level PP splitting sequences into slices alleviates memory overhead but may incur hardware under-utilization. This trade-off motivates adaptively selecting PP granularity to match resource and workload characteristics. Moreover, sequence length distribution of the real-world dataset exhibits skewness, posing a challenge on PP's workload balance and efficient scheduling. Current static PP scheduling methods overlook the variance of sequence length, leading to suboptimal performance. In this paper, we propose Elastic Pipeline Parallelism (EPP) that orchestrates token-level PP and batch-level PP to adapt to resource and workload heterogeneity. We build InfiniPipe, a distributed training system that unleashes the potential of EPP via (1) a resource-aware and workload-balanced sequence processor that splits long sequences and packs short ones; and (2) a co-optimization methodology that jointly optimizes pipeline schedule and gradient checkpointing via a mechanism named stage-aware chunk-level adaptive checkpointing. Comprehensive experiments demonstrate that InfiniPipe achieves a 1.69x speedup over state-of-the-art systems.