Neural networks are sensitive to hyper-parameter and architecture choices. Automated Machine Learning (AutoML) is a promising paradigm for automating these choices. Current ML software libraries, however, are quite limited in handling the dynamic interactions among the components of AutoML. For example, efficient NAS algorithms, such as ENAS and DARTS, typically require an implementation coupling between the search space and search algorithm, the two key components in AutoML. Furthermore, implementing a complex search flow, such as searching architectures within a loop of searching hardware configurations, is difficult. To summarize, changing the search space, search algorithm, or search flow in current ML libraries usually requires a significant change in the program logic. In this paper, we introduce a new way of programming AutoML based on symbolic programming. Under this paradigm, ML programs are mutable, thus can be manipulated easily by another program. As a result, AutoML can be reformulated as an automated process of symbolic manipulation.

Machine learning on graphs has recently achieved impressive progress in various domains, including molecular property prediction and chip design. However, benchmarking practices remain fragmented, often relying on narrow, task-specific datasets and inconsistent evaluation protocols, which hampers reproducibility and broader progress. To address this, we introduce GraphBench, a comprehensive benchmarking suite that spans diverse domains and prediction tasks, including node-level, edge-level, graph-level, and generative settings. GraphBench provides standardized evaluation protocols -- with consistent dataset splits and performance metrics that account for out-of-distribution generalization -- as well as a unified hyperparameter tuning framework. Additionally, we benchmark GraphBench using message-passing neural networks and graph transformer models, providing principled baselines and establishing a reference performance. See www.graphbench.io for further details.

Model selection is a pivotal process in the quantitative sciences, where researchers must navigate between numerous candidate models of varying complexity. Traditional information criteria, such as the corrected Akaike Information Criterion (AICc), Bayesian Information Criterion (BIC), and Mallows's $\mathit{C_p}$, are valuable tools for identifying optimal models. However, the exponential increase in candidate models with each additional model parameter renders the evaluation of these criteria for all models -- a strategy known as exhaustive, or brute-force, searches -- computationally prohibitive. Consequently, heuristic approaches like stepwise regression are commonly employed, albeit without guarantees of finding the globally-optimal model. In this study, we challenge the prevailing notion that non-monotonicity in information criteria precludes bounds on the search space. We introduce a simple but novel bound that enables the development of branch-and-bound algorithms tailored for these non-monotonic functions. We demonstrate that our approach guarantees identification of the optimal model(s) across diverse model classes, sizes, and applications, often with orders of magnitude computational speedups. For instance, in one previously-published model selection task involving $2^{32}$ (approximately 4 billion) candidate models, our method achieves a computational speedup exceeding 6,000. These findings have broad implications for the scalability and effectiveness of model selection in complex scientific domains.

We present LeMiCa, a training-free and efficient acceleration framework for diffusion-based video generation. While existing caching strategies primarily focus on reducing local heuristic errors, they often overlook the accumulation of global errors, leading to noticeable content degradation between accelerated and original videos. To address this issue, we formulate cache scheduling as a directed graph with error-weighted edges and introduce a Lexicographic Minimax Path Optimization strategy that explicitly bounds the worst-case path error. This approach substantially improves the consistency of global content and style across generated frames. Extensive experiments on multiple text-to-video benchmarks demonstrate that LeMiCa delivers dual improvements in both inference speed and generation quality. Notably, our method achieves a 2.9x speedup on the Latte model and reaches an LPIPS score of 0.05 on Open-Sora, outperforming prior caching techniques. Importantly, these gains come with minimal perceptual quality degradation, making LeMiCa a robust and generalizable paradigm for accelerating diffusion-based video generation. We believe this approach can serve as a strong foundation for future research on efficient and reliable video synthesis. Our code is available at :https://github.com/UnicomAI/LeMiCa

Consistency-based methods have emerged as an effective approach to uncertainty quantification (UQ) in large language models. These methods typically rely on several generations obtained via multinomial sampling, measuring their agreement level. However, in short-form QA, multinomial sampling is prone to producing duplicates due to peaked distributions, and its stochasticity introduces considerable variance in uncertainty estimates across runs. We introduce a new family of methods that employ beam search to generate candidates for consistency-based UQ, yielding improved performance and reduced variance compared to multinomial sampling. We also provide a theoretical lower bound on the beam set probability mass under which beam search achieves a smaller error than multinomial sampling. We empirically evaluate our approach on six QA datasets and find that its consistent improvements over multinomial sampling lead to state-of-the-art UQ performance.

Quantum circuit design is a key bottleneck for practical quantum machine learning on complex, real-world data. We present an automated framework that discovers and refines variational quantum circuits (VQCs) using graph-based Bayesian optimization with a graph neural network (GNN) surrogate. Circuits are represented as graphs and mutated and selected via an expected improvement acquisition function informed by surrogate uncertainty with Monte Carlo dropout. Candidate circuits are evaluated with a hybrid quantum-classical variational classifier on the next generation firewall telemetry and network internet of things (NF-ToN-IoT-V2) cybersecurity dataset, after feature selection and scaling for quantum embedding. We benchmark our pipeline against an MLP-based surrogate, random search, and greedy GNN selection. The GNN-guided optimizer consistently finds circuits with lower complexity and competitive or superior classification accuracy compared to all baselines. Robustness is assessed via a noise study across standard quantum noise channels, including amplitude damping, phase damping, thermal relaxation, depolarizing, and readout bit flip noise. The implementation is fully reproducible, with time benchmarking and export of best found circuits, providing a scalable and interpretable route to automated quantum circuit discovery.

Monte Carlo Tree Search is a cornerstone algorithm for online planning, and its root-parallel variant is widely used when wall clock time is limited but best performance is desired. In environments with continuous action spaces, how to best aggregate statistics from different threads is an important yet underexplored question. In this work, we introduce a method that uses Gaussian Process Regression to obtain value estimates for promising actions that were not trialed in the environment. We perform a systematic evaluation across 6 different domains, demonstrating that our approach outperforms existing aggregation strategies while requiring a modest increase in inference time.

Graph Neural Networks (GNNs) have emerged as a promising approach for ``learning to branch'' in Mixed-Integer Linear Programming (MILP). While standard Message-Passing GNNs (MPNNs) are efficient, they theoretically lack the expressive power to fully represent MILP structures. Conversely, higher-order GNNs (like 2-FGNNs) are expressive but computationally prohibitive. In this work, we investigate Subgraph GNNs as a theoretical middle ground. Crucially, while previous work [Chen et al., 2025] demonstrated that GNNs with 3-WL expressive power can approximate Strong Branching, we prove a sharper result: node-anchored Subgraph GNNs whose expressive power is strictly lower than 3-WL [Zhang et al., 2023] are sufficient to approximate Strong Branching scores. However, our extensive empirical evaluation on four benchmark datasets reveals a stark contrast between theory and practice. While node-anchored Subgraph GNNs theoretically offer superior branching decisions, their $O(n)$ complexity overhead results in significant memory bottlenecks and slower solving times than MPNNs and heuristics. Our results indicate that for MILP branching, the computational cost of expressive GNNs currently outweighs their gains in decision quality, suggesting that future research must focus on efficiency-preserving expressivity.

We consider an adaptive experiment for treatment choice and design a minimax and Bayes optimal adaptive experiment with respect to regret. Given binary treatments, the experimenter's goal is to choose the treatment with the highest expected outcome through an adaptive experiment, in order to maximize welfare. We consider adaptive experiments that consist of two phases, the treatment allocation phase and the treatment choice phase. The experiment starts with the treatment allocation phase, where the experimenter allocates treatments to experimental subjects to gather observations. During this phase, the experimenter can adaptively update the allocation probabilities using the observations obtained in the experiment. After the allocation phase, the experimenter proceeds to the treatment choice phase, where one of the treatments is selected as the best. For this adaptive experimental procedure, we propose an adaptive experiment that splits the treatment allocation phase into two stages, where we first estimate the standard deviations and then allocate each treatment proportionally to its standard deviation. We show that this experiment, often referred to as Neyman allocation, is minimax and Bayes optimal in the sense that its regret upper bounds exactly match the lower bounds that we derive. To show this optimality, we derive minimax and Bayes lower bounds for the regret using change-of-measure arguments. Then, we evaluate the corresponding upper bounds using the central limit theorem and large deviation bounds.

Preliminary mission design of low-thrust spacecraft trajectories in the Circular Restricted Three-Body Problem is a global search characterized by a complex objective landscape and numerous local minima. Formulating the problem as sampling from an unnormalized distribution supported on neighborhoods of locally optimal solutions, provides the opportunity to deploy Markov chain Monte Carlo methods and generative machine learning. In this work, we extend our previous self-supervised diffusion model fine-tuning framework to employ gradient-informed Markov chain Monte Carlo. We compare two algorithms - the Metropolis-Adjusted Langevin Algorithm and Hamiltonian Monte Carlo - both initialized from a distribution learned by a diffusion model. Derivatives of an objective function that balances fuel consumption, time of flight and constraint violations are computed analytically using state transition matrices. We show that incorporating the gradient drift term accelerates mixing and improves convergence of the Markov chain for a multi-revolution transfer in the Saturn-Titan system. Among the evaluated methods, MALA provides the best trade-off between performance and computational cost. Starting from samples generated by a baseline diffusion model trained on a related transfer, MALA explicitly targets Pareto-optimal solutions. Compared to a random walk Metropolis algorithm, it increases the feasibility rate from 17.34% to 63.01% and produces a denser, more diverse coverage of the Pareto front. By fine-tuning a diffusion model on the generated samples and associated reward values with reward-weighted likelihood maximization, we learn the global solution structure of the problem and eliminate the need for a tedious separate data generation phase.