Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

The kidney paired donation (KPD) program provides an innovative solution to overcome incompatibility challenges in kidney transplants by matching incompatible donor-patient pairs and facilitating kidney exchanges. To address unequal access to transplant opportunities, there are two widely used fairness criteria: group fairness and individual fairness. However, these criteria do not consider protected patient features, which refer to characteristics legally or ethically recognized as needing protection from discrimination, such as race and gender. Motivated by the calibration principle in machine learning, we introduce a new fairness criterion: the matching outcome should be conditionally independent of the protected feature, given the sensitization level. We integrate this fairness criterion as a constraint within the KPD optimization framework and propose a computationally efficient solution. Theoretically, we analyze the associated price of fairness using random graph models. Empirically, we compare our fairness criterion with group fairness and individual fairness through both simulations and a real-data example.

We consider the problem of preprocessing an $n\times n$ matrix M, and supporting queries that, for any vector v, returns the matrix-vector product Mv. This problem has been extensively studied in both theory and practice: on one side, practitioners have developed algorithms that are highly efficient in practice, whereas theoreticians have proven that the problem cannot be solved faster than naive multiplication in the worst-case. This lower bound holds even in the average-case, implying that existing average-case analyses cannot explain this gap between theory and practice. Therefore, we study the problem for structured matrices. We show that for $n\times n$ matrices of VC-dimension d, the matrix-vector multiplication problem can be solved with $\tilde{O}(n^2)$ preprocessing and $\tilde O(n^{2-1/d})$ query time. Given the low constant VC-dimensions observed in most real-world data, our results posit an explanation for why the problem can be solved so much faster in practice. Moreover, our bounds hold even if the matrix does not have a low VC-dimension, but is obtained by (possibly adversarially) corrupting at most a subquadratic number of entries of any unknown low VC-dimension matrix. Our results yield the first non-trivial upper bounds for many applications. In previous works, the online matrix-vector hypothesis (conjecturing that quadratic time is needed per query) was used to prove many conditional lower bounds, showing that it is impossible to compute and maintain high-accuracy estimates for shortest paths, Laplacian solvers, effective resistance, and triangle detection in graphs subject to node insertions and deletions in subquadratic time. Yet, via a reduction to our matrix-vector-multiplication result, we show we can maintain the aforementioned problems efficiently if the input is structured, providing the first subquadratic upper bounds in the high-accuracy regime.

We study the problem of robustly estimating the edge density of Erd\H{o}s-R\'enyi random graphs $G(n, d^\circ/n)$ when an adversary can arbitrarily add or remove edges incident to an $\eta$-fraction of the nodes. We develop the first polynomial-time algorithm for this problem that estimates $d^\circ$ up to an additive error $O([\sqrt{\log(n) / n} + \eta\sqrt{\log(1/\eta)} ] \cdot \sqrt{d^\circ} + \eta \log(1/\eta))$. Our error guarantee matches information-theoretic lower bounds up to factors of $\log(1/\eta)$. Moreover, our estimator works for all $d^\circ \geq \Omega(1)$ and achieves optimal breakdown point $\eta = 1/2$. Previous algorithms [AJK+22, CDHS24], including inefficient ones, incur significantly suboptimal errors. Furthermore, even admitting suboptimal error guarantees, only inefficient algorithms achieve optimal breakdown point. Our algorithm is based on the sum-of-squares (SoS) hierarchy. A key ingredient is to construct constant-degree SoS certificates for concentration of the number of edges incident to small sets in $G(n, d^\circ/n)$. Crucially, we show that these certificates also exist in the sparse regime, when $d^\circ = o(\log n)$, a regime in which the performance of previous algorithms was significantly suboptimal.

Autonomous motion planning under unknown nonlinear dynamics presents significant challenges. An agent needs to continuously explore the system dynamics to acquire its properties, such as reachability, in order to guide system navigation adaptively. In this paper, we propose a hybrid planning-control framework designed to compute a feasible trajectory toward a target. Our approach involves partitioning the state space and approximating the system by a piecewise affine (PWA) system with constrained control inputs. By abstracting the PWA system into a directed weighted graph, we incrementally update the existence of its edges via affine system identification and reach control theory, introducing a predictive reachability condition by exploiting prior information of the unknown dynamics. Heuristic weights are assigned to edges based on whether their existence is certain or remains indeterminate. Consequently, we propose a framework that adaptively collects and analyzes data during mission execution, continually updates the predictive graph, and synthesizes a controller online based on the graph search outcomes. We demonstrate the efficacy of our approach through simulation scenarios involving a mobile robot operating in unknown terrains, with its unknown dynamics abstracted as a single integrator model.

The Bellman equation and its continuous-time counterpart, the Hamilton-Jacobi-Bellman (HJB) equation, serve as necessary conditions for optimality in reinforcement learning and optimal control. While the value function is known to be the unique solution to the Bellman equation in tabular settings, we demonstrate that this uniqueness fails to hold in continuous state spaces. Specifically, for linear dynamical systems, we prove the Bellman equation admits at least $\binom{2n}{n}$ solutions, where $n$ is the state dimension. Crucially, only one of these solutions yields both an optimal policy and a stable closed-loop system. We then demonstrate a common failure mode in value-based methods: convergence to unstable solutions due to the exponential imbalance between admissible and inadmissible solutions. Finally, we introduce a positive-definite neural architecture that guarantees convergence to the stable solution by construction to address this issue.

--This is the third part of a series of studies that model the target trajectory, which describes the target state evolution over continuous time, as a sample path of a stochastic process (SP). By adopting a deterministic-stochastic decomposition framework, we decompose the learning of the trajectory SP into two sequential stages: the first fits the deterministic trend of the trajectory using a curve function of time, while the second estimates the residual stochastic component through parametric learning of either a Gaussian process (GP) or Student's-t process (StP). This leads to a Markov-free data-driven tracking approach that produces the continuous-time trajectory with minimal prior knowledge of the target dynamics. It does not only take advantage of the smooth trend of the target but also makes use of the long-term temporal correlation of both the data noise and the model fitting error . Simulations in four maneuvering target tracking scenarios have demonstrated its effectiveness and superiority in comparison with existing approaches. ARGET tracking that involves the online estimation of the trajectory of a target has been a long-standing research topic and plays a significant role in aerospace, traffic, defense, robotics, etc. [1] In essence, target tracking is more about estimating the continuous-time trajectory of the target rather than merely a finite number of point states. The continuous-time trajectory enables the acquisition of a point estimate of the state at any time in the trajectory period. However, the converse is not true. X, defined in spatio-temporal space, where X denotes the state space. Manuscript created Feb 2025; This work was supported in part by the National Natural Science Foundation of China under Grants 62422117 and 62201316 and in part by the Fundamental Research Funds for the Central Universities.

Leveraging machine learning (ML) to predict an initial solution for mixed-integer linear programming (MILP) has gained considerable popularity in recent years. These methods predict a solution and fix a subset of variables to reduce the problem dimension. Then, they solve the reduced problem to obtain the final solutions. However, directly fixing variable values can lead to low-quality solutions or even infeasible reduced problems if the predicted solution is not accurate enough. To address this challenge, we propose an A lternating p redictio n-correction neural sol ving framewo rk (Apollo-MILP) that can identify and select accurate and reliable predicted values to fix. In each iteration, Apollo-MILP conducts a prediction step for the unfixed variables, followed by a correction step to obtain an improved solution (called reference solution) through a trust-region search. By incorporating the predicted and reference solutions, we introduce a novel U ncertainty-based E rror upper BO und (UEBO) to evaluate the uncertainty of the predicted values and fix those with high confidence. A notable feature of Apollo-MILP is the superior ability for problem reduction while preserving optimality, leading to high-quality final solutions. Experiments on commonly used benchmarks demonstrate that our proposed Apollo-MILP significantly outperforms other ML-based approaches in terms of solution quality, achieving over a 50% reduction in the solution gap. Mixed-integer linear programming (MILP) is one of the most fundamental models for combinatorial optimization with broad applications in operations research (Bixby et al., 2004), engineering (Ma et al., 2019), and daily scheduling or planning (Li et al., 2024b). However, solving large-size MILPs remains time-consuming and computationally expensive, as many are NP-hard and have exponential expansion of search spaces as instance sizes grow. To mitigate this challenge, researchers have explored a wide suite of machine learning (ML) methods (Gasse et al., 2022). In practice, MILP instances from the same scenario often share similar patterns and structures, which ML models can capture to achieve improved performance (Bengio et al., 2021). Recently, extensive research has focused on using ML models to predict solutions for MILPs. Notable approaches include Neural Diving (ND) (Nair et al., 2020; Y oon, 2021; Paulus & Krause, 2023) and Predict-and-Search (PS) (Han et al., 2023; Huang et al., 2024), as illustrated in Figure 1. Given a MILP instance, ND and PS begin by employing an ML model to predict an initial solution. ND with SelectiveNet (Nair et al., 2020) assigns fixed values to a subset of variables based on the prediction, thereby constructing a reduced MILP problem with a reduced dimensionality of decision variables. Then, ND solves the reduced problem to obtain the final solutions.

Species interaction networks are a powerful tool for describing ecological communities; they typically contain nodes representing species, and edges representing interactions between those species. For the purposes of drawing abstract inferences about groups of similar networks, ecologists often use graph topology metrics to summarize structural features. However, gathering the data that underlies these networks is challenging, which can lead to some interactions being missed. Thus, it is important to understand how much different structural metrics are affected by missing data. To address this question, we analyzed a database of 148 real-world bipartite networks representing four different types of species interactions (pollination, host-parasite, plant-ant, and seed-dispersal). For each network, we measured six different topological properties: number of connected components, variance in node betweenness, variance in node PageRank, largest Eigenvalue, the number of non-zero Eigenvalues, and community detection as determined by four different algorithms. We then tested how these properties change as additional edges -- representing data that may have been missed -- are added to the networks. We found substantial variation in how robust different properties were to the missing data. For example, the Clauset-Newman-Moore and Louvain community detection algorithms showed much more gradual change as edges were added than the label propagation and Girvan-Newman algorithms did, suggesting that the former are more robust. Robustness also varied for some metrics based on interaction type. These results provide a foundation for selecting network properties to use when analyzing messy ecological network data.

Target tracking entails the estimation of the evolution of the target state over time, namely the target trajectory. Different from the classical state space model, our series of studies, including this paper, model the collection of the target state as a stochastic process (SP) that is further decomposed into a deterministic part which represents the trend of the trajectory and a residual SP representing the residual fitting error. Subsequently, the tracking problem is formulated as a learning problem regarding the trajectory SP for which a key part is to estimate a trajectory FoT (T-FoT) best fitting the measurements in time series. For this purpose, we consider the polynomial T-FoT and address the regularized polynomial T-FoT optimization employing two distinct regularization strategies seeking trade-off between the accuracy and simplicity. One limits the order of the polynomial and then the best choice is determined by grid searching in a narrow, bounded range while the other adopts $\ell_0$ norm regularization for which the hybrid Newton solver is employed. Simulation results obtained in both single and multiple maneuvering target scenarios demonstrate the effectiveness of our approaches.