ICML 2026 论文列表

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to analytically evaluate plane-wave coefficients via the Poisson summation formula. This formulation delegates non-local and periodic behavior to analytic transforms, enabling reconstruction of the full periodic charge density with a single inverse FFT. By avoiding explicit real-space grid probing, periodic image summation, and spherical harmonic expansions, ELECTRAFI matches or exceeds state-of-the-art accuracy across periodic benchmarks while being up to $633\times$ faster than the strongest competing method, reconstructing crystal charge densities in a fraction of a second. When used to initialize DFT calculations, ELECTRAFI reduces total DFT compute cost by up to $\sim$20 \%, whereas slower charge density models negate savings due to high inference times. Our results show that accuracy and inference cost jointly determine end-to-end DFT speedups, and motivate our focus on efficiency.

Modern cloud systems rely on architectures with many interconnected microservices, which enable scalability and flexibility but make troubleshooting failures difficult. Identifying the root cause requires navigating complex dependencies, often beyond the capacity of domain experts. Causal models offer a principled approach to root cause analysis (RCA), but prior methods are typically sample inefficient, as they assume access to the full causal graph or require large numbers of post-failure interventions. We introduce Bayesian Root Cause Discovery (BRCD), which leverages a partial causal structure (a CPDAG learned during the pre-failure period) and performs Bayesian inference without enumerating all DAGs from each interventional Markov equivalence class ($\mathcal{I}$-MEC) for each root cause candidate. Using a recent uniform DAG sampling framework (Wienöbst et al., 2023), BRCD provides the first statistical consistency guarantees for nonparametric RCA, with both identifiability and finite-sample posterior bounds under $\varepsilon$-vanishing approximation. Empirically, across synthetic benchmarks and three microservice systems (Online Boutique, Sockshop, Petshop), BRCD achieves state-of-the-art top-$l$ accuracy while remaining effective in low-failure-sample regimes and scaling to large graphs.

Large Language Model (LLM)-based scientific agents have accelerated scientific discovery, yet they often suffer from significant inefficiencies due to adherence to fixed initial priors. Existing approaches predominantly operate within a static hypothesis space, which restricts the discovery of novel phenomena, resulting in computational waste when baseline theories fail. To address this, we propose shifting the focus from searching hypotheses to evolving the underlying scientific principles. We present $\textbf{PiEvo}$, a principle-evolvable framework that treats scientific discovery as Bayesian optimization over an expanding principle space. By integrating Information-Directed Hypothesis Selection via Gaussian Process and an anomaly-driven augmentation mechanism, PiEvo enables agents to autonomously refine their theoretical worldview. Evaluation across four benchmarks demonstrates that PiEvo (1) achieves an average solution quality of up to 90.81\%$\sim$93.15\%, representing a 29.7\%$\sim$31.1\% improvement over the state-of-the-art, (2) attains an 83.3\% speedup in convergence step via significantly reduced sample complexity by optimizing the compact principle space, and (3) maintains robust performance across diverse scientific domains and LLM backbones. Code is publicly available at github.com/amair-lab/PiEvo.

Constraint-based causal discovery relies on conditional independence (CI) tests whose reliability degrades as conditioning sets grow, particularly in hub-dominated graphs. Existing methods constrain adjacency or global structure, but leave conditioning-set dimensionality uncontrolled. In this paper, we propose Ordering-Constrained Markov Blanket discovery (OCMB), a paradigm that treats conditioning-set dimensionality as a first-class constraint. OCMB decouples discovery into two stages: lightweight global ordering estimation providing directional priors, followed by local Markov blanket validation within small, ordering-constrained candidate sets. By enforcing directional constraints before any CI test, OCMB ensures bounded conditioning sets even with hub nodes. We show that OCMB recovers correct parent sets provided a high-recall ordering assumption holds, without requiring the ordering to be globally correct. Experiments demonstrate that OCMB significantly improves precision and robustness over constraint-based and hybrid methods in high-dimensional regimes where conventional CI-based approaches fail.

Symmetry is fundamental to understanding physical systems and can improve performance and sample efficiency in machine learning. Both pursuits require knowledge of the underlying symmetries in data, yet discovering these symmetries automatically is challenging. We propose LieFlow, a novel framework that reframes symmetry discovery as a distribution learning problem on Lie groups. Instead of searching for the symmetry generators, our approach operates directly in group space, modeling a symmetry distribution over a large hypothesis group $G$. The support of the learned distribution reveals the underlying symmetry group $H \subseteq G$. Unlike previous works, LieFlow can discover both continuous and discrete symmetries within a unified framework, without assuming a fixed Lie algebra basis or a specific distribution over the group elements. Experiments on synthetic 2D and 3D point clouds, ModelNet10, and a real-world MI-Motion dataset show that LieFlow accurately discovers continuous and discrete subgroups, significantly outperforming a state-of-the-art baseline, LieGAN, in identifying discrete symmetries.

We study the problem of subgroup discovery for survival analysis, where the goal is to find an interpretable subset of the data on which a Cox model is highly accurate. We examine why existing quality functions are insufficient for this problem and introduce two technical innovations: the *expected prediction entropy (EPE)*, a novel metric for evaluating survival models that predict hazard functions, and the *conditional rank statistics (CRS)*, which quantifies individual point deviation from a subgroup's survival time distribution. We study the EPE and CRS theoretically and show they address problems with existing metrics. We then introduce eight algorithms for Cox subgroup discovery. Our main algorithm is based on the DDGroup framework of Izzo et al. (2023) and leverages both the EPE and CRS, allowing theoretical correctness guarantees in well-specified settings. Empirical evaluation on synthetic and real data confirms our theory, showing our methods recover ground-truth subgroups in well-specified cases and achieve better model fit than naively fitting the Cox model to the entire dataset. A case study on NASA jet engine simulation data demonstrates that discovered subgroups uncover known nonlinearities in the data and suggest design choices mirrored in practice.