The rapid decline in groundwater around the world poses a significant challenge to sustainable agriculture. To address this issue, agricultural managed aquifer recharge (Ag-MAR) is proposed to recharge the aquifer by artificially flooding agricultural lands using surface water. Ag-MAR requires a carefully selected flooding schedule to avoid affecting the oxygen absorption of crop roots. However, current Ag-MAR scheduling does not take into account complex environmental factors such as weather and soil oxygen, resulting in crop damage and insufficient recharging amounts. This paper proposes MARLP, the first end-to-end data-driven control system for Ag-MAR. We first formulate Ag-MAR as an optimization problem. To that end, we analyze four-year in-field datasets, which reveal the multi-periodicity feature of the soil oxygen level trends and the opportunity to use external weather forecasts and flooding proposals as exogenous clues for soil oxygen prediction. Then, we design a two-stage forecasting framework. In the first stage, it extracts both the cross-variate dependency and the periodic patterns from historical data to conduct preliminary forecasting. In the second stage, it uses weather-soil and flooding-soil causality to facilitate an accurate prediction of soil oxygen levels. Finally, we conduct model predictive control (MPC) for Ag-MAR flooding. To address the challenge of large action spaces, we devise a heuristic planning module to reduce the number of flooding proposals to enable the search for optimal solutions. Real-world experiments show that MARLP reduces the oxygen deficit ratio by 86.8% while improving the recharging amount in unit time by 35.8%, compared with the previous four years.

Existing studies of training state-of-the-art Contrastive Language-Image Pretraining (CLIP) models on large-scale data involve hundreds of or even thousands of GPUs due to the requirement of a large batch size. However, such a large amount of resources is not accessible to most people. While advanced compositional optimization techniques for optimizing global contrastive losses have been demonstrated effective for removing the requirement of large batch size, their performance on large-scale data remains underexplored and not optimized. To bridge the gap, this paper explores several aspects of CLIP training with limited resources (e.g., up to tens of GPUs). First, we introduce FastCLIP, a general CLIP training framework built on advanced compositional optimization techniques while designed and optimized for the distributed setting. Our framework is equipped with an efficient gradient reduction strategy to reduce communication overhead. Second, to further boost training efficiency, we investigate three components of the framework from an optimization perspective: the schedule of the inner learning rate, the update rules of the temperature parameter and the model parameters, respectively. Experiments on different strategies for each component shed light on how to conduct CLIP training more efficiently. Finally, we benchmark the performance of FastCLIP and the state-of-the-art training baseline (OpenCLIP) on different compute scales up to 32 GPUs on 8 nodes, and three data scales ranging from 2.7 million, 9.1 million to 315 million image-text pairs to demonstrate the significant improvement of FastCLIP in the resource-limited setting.

Rank aggregation with pairwise comparisons is widely encountered in sociology, politics, economics, psychology, sports, etc . Given the enormous social impact and the consequent incentives, the potential adversary has a strong motivation to manipulate the ranking list. However, the ideal attack opportunity and the excessive adversarial capability cause the existing methods to be impractical. To fully explore the potential risks, we leverage an online attack on the vulnerable data collection process. Since it is independent of rank aggregation and lacks effective protection mechanisms, we disrupt the data collection process by fabricating pairwise comparisons without knowledge of the future data or the true distribution. From the game-theoretic perspective, the confrontation scenario between the online manipulator and the ranker who takes control of the original data source is formulated as a distributionally robust game that deals with the uncertainty of knowledge. Then we demonstrate that the equilibrium in the above game is potentially favorable to the adversary by analyzing the vulnerability of the sampling algorithms such as Bernoulli and reservoir methods. According to the above theoretical analysis, different sequential manipulation policies are proposed under a Bayesian decision framework and a large class of parametric pairwise comparison models. For attackers with complete knowledge, we establish the asymptotic optimality of the proposed policies. To increase the success rate of the sequential manipulation with incomplete knowledge, a distributionally robust estimator, which replaces the maximum likelihood estimation in a saddle point problem, provides a conservative data generation solution. Finally, the corroborating empirical evidence shows that the proposed method manipulates the results of rank aggregation methods in a sequential manner.

In multi-objective optimization, set-based quality indicators are a cornerstone of benchmarking and performance assessment. They capture the quality of a set of trade-off solutions by reducing it to a scalar number. One of the most commonly used set-based metrics is the R2 indicator, which describes the expected utility of a solution set to a decision-maker under a distribution of utility functions. Typically, this indicator is applied by discretizing this distribution of utility functions, yielding a weakly Pareto-compliant indicator. In consequence, adding a nondominated or dominating solution to a solution set may - but does not have to - improve the indicator's value. In this paper, we reinvestigate the R2 indicator under the premise that we have a continuous, uniform distribution of (Tchebycheff) utility functions. We analyze its properties in detail, demonstrating that this continuous variant is indeed Pareto-compliant - that is, any beneficial solution will improve the metric's value. Additionally, we provide an efficient computational procedure to compute this metric for bi-objective problems in $\mathcal O (N \log N)$. As a result, this work contributes to the state-of-the-art Pareto-compliant unary performance metrics, such as the hypervolume indicator, offering an efficient and promising alternative.

Leveraging neural implicit representation to conduct dense RGB-D SLAM has been studied in recent years. However, this approach relies on a static environment assumption and does not work robustly within a dynamic environment due to the inconsistent observation of geometry and photometry. To address the challenges presented in dynamic environments, we propose a novel dynamic SLAM framework with neural radiance field. Specifically, we introduce a motion mask generation method to filter out the invalid sampled rays. This design effectively fuses the optical flow mask and semantic mask to enhance the precision of motion mask. To further improve the accuracy of pose estimation, we have designed a divide-and-conquer pose optimization algorithm that distinguishes between keyframes and non-keyframes. The proposed edge warp loss can effectively enhance the geometry constraints between adjacent frames. Extensive experiments are conducted on the two challenging datasets, and the results show that RoDyn-SLAM achieves state-of-the-art performance among recent neural RGB-D methods in both accuracy and robustness.

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recently, target-aware generative models, especially diffusion models, have shown great promise in modeling protein-ligand interactions and generating candidate drugs. However, existing models primarily focus on learning the chemical distribution of all drug candidates, which lacks effective steerability on the chemical quality of model generations. In this paper, we propose a novel and general alignment framework to align pretrained target diffusion models with preferred functional properties, named AliDiff. AliDiff shifts the target-conditioned chemical distribution towards regions with higher binding affinity and structural rationality, specified by user-defined reward functions, via the preference optimization approach. To avoid the overfitting problem in common preference optimization objectives, we further develop an improved Exact Energy Preference Optimization method to yield an exact and efficient alignment of the diffusion models, and provide the closed-form expression for the converged distribution. Empirical studies on the CrossDocked2020 benchmark show that AliDiff can generate molecules with state-of-the-art binding energies with up to -7.07 Avg. Vina Score, while maintaining strong molecular properties.

AI agents are an exciting new research direction, and agent development is driven by benchmarks. Our analysis of current agent benchmarks and evaluation practices reveals several shortcomings that hinder their usefulness in real-world applications. First, there is a narrow focus on accuracy without attention to other metrics. As a result, SOTA agents are needlessly complex and costly, and the community has reached mistaken conclusions about the sources of accuracy gains. Our focus on cost in addition to accuracy motivates the new goal of jointly optimizing the two metrics. We design and implement one such optimization, showing its potential to greatly reduce cost while maintaining accuracy. Second, the benchmarking needs of model and downstream developers have been conflated, making it hard to identify which agent would be best suited for a particular application. Third, many agent benchmarks have inadequate holdout sets, and sometimes none at all. This has led to agents that are fragile because they take shortcuts and overfit to the benchmark in various ways. We prescribe a principled framework for avoiding overfitting. Finally, there is a lack of standardization in evaluation practices, leading to a pervasive lack of reproducibility. We hope that the steps we introduce for addressing these shortcomings will spur the development of agents that are useful in the real world and not just accurate on benchmarks.

Almost all optimization algorithms have algorithm-dependent parameters, and the setting of such parameter values can significantly influence the behavior of the algorithm under consideration. Thus, proper parameter tuning should be carried out to ensure that the algorithm used for optimization performs well and is sufficiently robust for solving different types of optimization problems. In this study, the Firefly Algorithm (FA) is used to evaluate the influence of its parameter values on its efficiency. Parameter values are randomly initialized using both the standard Monte Carlo method and the Quasi Monte-Carlo method. The values are then used for tuning the FA. Two benchmark functions and a spring design problem are used to test the robustness of the tuned FA. From the preliminary findings, it can be deduced that both the Monte Carlo method and Quasi-Monte Carlo method produce similar results in terms of optimal fitness values. Numerical experiments using the two different methods on both benchmark functions and the spring design problem showed no major variations in the final fitness values, irrespective of the different sample values selected during the simulations. This insensitivity indicates the robustness of the FA.

We present a multi-scale differentiable brain modeling workflow utilizing BrainPy, a unique differentiable brain simulator that combines accurate brain simulation with powerful gradient-based optimization. We leverage this capability of BrainPy across different brain scales. At the single-neuron level, we implement differentiable neuron models and employ gradient methods to optimize their fit to electrophysiological data. On the network level, we incorporate connectomic data to construct biologically constrained network models. Finally, to replicate animal behavior, we train these models on cognitive tasks using gradient-based learning rules. Experiments demonstrate that our approach achieves superior performance and speed in fitting generalized leaky integrate-and-fire and Hodgkin-Huxley single neuron models. Additionally, training a biologically-informed network of excitatory and inhibitory spiking neurons on working memory tasks successfully replicates observed neural activity and synaptic weight distributions. Overall, our differentiable multi-scale simulation approach offers a promising tool to bridge neuroscience data across electrophysiological, anatomical, and behavioral scales.

In recent times, Volunteer Edge-Cloud (VEC) has gained traction as a cost-effective, community computing paradigm to support data-intensive scientific workflows. However, due to the highly distributed and heterogeneous nature of VEC resources, centralized workflow task scheduling remains a challenge. In this paper, we propose a Reinforcement Learning (RL)-driven dataintensive scientific workflow scheduling approach that takes into consideration: i) workflow requirements, ii) VEC resources' preference on workflows, and iii) diverse VEC resource policies, to ensure robust resource allocation. We formulate the long-term average performance optimization problem as a Markov Decision Process, which is solved using an event-based Asynchronous Advantage Actor-Critic based RL approach. Our extensive simulations and testbed implementations demonstrate our approach's benefits over popular baseline strategies in terms of workflow requirement satisfaction, VEC preference satisfaction, and available VEC resource utilization. Data-intensive scientific workflows in areas characterized by considerable on-demand resource needs and stringent security requirements (e.g., bioinformatics, high-energy physics, and healthcare), have traditionally been hosted by cloud environments, thanks to the availability of resources, advanced security protocols, and performance assurances through Service Level Agreements (SLAs) [1] offered by such environments. To address this, in recent times, "volunteer edge-cloud" (VEC) computing has emerged as an alternative [2], [3], harnessing distributed computing to provide cost-effective resources [4] for on-demand processing. Figure 1 illustrates an exemplary VEC environment that leverages the collective computational resources of VEC nodes (i.e., VNs) to process data-intensive workflows; thereby shifting the processing from centralized cloud infrastructures to the edge, where resources are more affordable and abundant, albeit diverse and geographically distributed. These VNs can range from small devices (e.g., IoTs) to large systems (e.g., servers) that are owned and operated by individuals, laboratories, or organizations who willingly contribute them for collaborative computing.