ICML 2026 Papers

International Conference on Machine Learning

Decision breakdown

6,341papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Spotlight
    5368.5%
  • Poster
    5,80591.5%

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SkelHCC: A Hyperbolic CLIP-Driven Cache Adaptation Framework for Skeleton-based One-Shot Action Recognition

Yanan Liu, Anqi Zhu, Jingmin Zhu, Jun Liu, Hossein Rahmani, Mohammed Bennamoun, Farid Boussaid, Dan Xu, Qiuhong Ke

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Skeleton-based action recognition aims to understand human behaviors from body joint sequences and is especially challenging in the one-shot setting, where only a single labeled exemplar is available for each novel action. A key challenge is learning representations that capture the hierarchical and compositional structure of human motion while aligning effectively with high-level action semantics under extreme data scarcity. Existing approaches, largely based on Euclidean embeddings and low-level motion cues, struggle to model the tree-like organization of skeleton data, limiting cross-modal alignment and generalization to unseen action categories. We propose SkelHCC, a unified skeleton hyperbolic CLIP-driven cache adaptation framework for one-shot skeleton-based action recognition. SkelHCC introduces an Explicitly Hierarchical Hyperbolic CLIP (EH-HCLIP) module that embeds skeleton sequences and action language into a shared hyperbolic space. By leveraging the negative curvature and exponential volume growth of hyperbolic geometry, EH-HCLIP naturally encodes the joint–part–body hierarchy of human anatomy and yields structurally consistent cross-modal representations. To support efficient one-shot adaptation, SkelHCC further integrates a training-free LLM-guided Multi-granularity Voting Cache (LMV-Cache) for context-aware inference. Experiments on NTU RGB+D 60, NTU RGB+D 120, and PKU-MMD II demonstrate that SkelHCC consistently outperforms state-of-the-art methods. Code will be available at https://github.com/lya19971103/SkelHCC

Poster
From Coarse to Fine: Deep Prototype Refinement Network for Few-Shot Point Cloud Semantic Segmentation

Changshuo Wang, Weijun Li, Shuting He, Xiang Fang, Xingyu Gao, Zhonghang LIU, Prayag Tiwari, Dimitrios Kanoulas

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Few-shot point cloud semantic segmentation (FS-PCSS) aims to achieve precise segmentation of novel categories using only limited labeled samples. Existing prototype-based methods rely on shallow feature fusion, failing to adequately model the feature distribution shift between support and query sets, resulting in insufficient prototype adaptation. To address this, we propose the Deep Prototype Refinement Network (DPR-Net), which systematically achieves progressive adaptation by constructing a coarse-to-fine prototype evolution trajectory. Our core Dynamic Prototype Refinement (DPR) module decomposes features into common and distinctive subspaces based on channel activation, enabling targeted adjustment of domain-sensitive features while preserving class-shared semantics. By cascading multiple refinement modules, we construct a prototype trajectory transitioning from support-biased to query-adapted representations, mitigating both under- and over-adaptation. Furthermore, our Mixture of Prototype Experts (MoPE) mechanism treats prototypes at different stages as experts and ensembles their predictions through confidence-driven weighting. Extensive experiments demonstrate state-of-the-art performance with high efficiency. Our code will be available at https://github.com/changshuowang/DPR-Net.

Poster
GEM-FI: Gated Evidential Mixtures with Fisher Modulation

Marco Mustafa Mohammed, Fatemeh Daneshfar, Pietro Lio

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Evidential Deep Learning (EDL) enables single-pass uncertainty estimation by predicting Dirichlet evidence, but it can remain overconfident and poorly calibrated, and it often fails to represent multi-modal epistemic uncertainty. We introduce Gated Evidential Mixtures (GEM), a family of models that learns an in-model energy signal and uses it to gate evidential outputs end-to-end in a distance-informed manner. GEM-CORE learns a feature-level energy and maps it to a bounded gate that smoothly suppresses evidence when support is low. To capture epistemic multi-modality without multi-pass ensembling, GEM-MIX adds a lightweight mixture of evidential heads with learned routing weights while preserving single-pass inference. Finally, GEM-FI stabilizes mixture allocations via a Fisher-informed regularizer, reducing head collapse and producing smoother boundary uncertainty. Across image classification and OOD detection benchmarks, GEM improves calibration and ID/OOD separation with single-pass inference. On CIFAR-10, GEM-FI vs. DAEDL improves Acc. from 91.11 to 93.75 (+2.64 pp), reduces Brier ×100 from 14.27 to 6.81 (−7.46), and also improves misclassification-detection (AUPR) from 99.08 to 99.94 (+0.86). For epistemic OOD detection, GEM-FI achieves AUPR/AUROC of 92.59/95.09 on CIFAR-10→SVHN and 90.20/89.06 on CIFAR-10→CIFAR-100 (vs. 85.54/89.30 and 88.19/86.10 for DAEDL).

Poster
Benchmarking the Limits of In-Context Reinforcement Learning for Ad-Hoc Teamwork

Yuheng Jing, Kai Li, Jiajun Zhang, Zeyao Ma, Jiaxi Yang, Lei Zhang, Zhe Wu, Jinmin He, Junliang Xing, Jian Cheng

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In-Context Reinforcement Learning (ICRL) has enabled foundation agents to adapt instantaneously to novel tasks, yet its efficacy in Ad-Hoc Teamwork (AHT)—where coordination with unknown partners is required—remains unexplored. To rigorously evaluate this, we introduce a large-scale benchmark **ICRL4AHT**, built upon a high-throughput JAX implementation of Overcooked-V2. Our benchmark includes a large, diverse teammate suite spanning both RL and heuristic policies, enabling controlled train-test shifts, and provides a reproducible end-to-end pipeline for teammate generation, learning-history collection, dataset construction, and online multi-episode evaluation. We evaluate representative history-conditioned ICRL algorithms, including Algorithm Distillation (AD) and Decision-Pretrained Transformer (DPT), across millions of transitions. Results reveal notable limitations: contrary to their success in single-agent domains, these baselines fail to exhibit robust test-time adaptation in multi-agent settings. Specifically, these methods frequently underperform random baselines across both unseen teammate and unseen layout tracks, with no clear in-context improvement over long horizons. These findings highlight the challenges of strategic inference under partial observability within the OvercookedV2 AHT protocol, establishing our benchmark as a critical testbed for next-generation coordination algorithms.

Poster
Leveraging Gauge Freedom for Learning Non-Gradient Population Dynamics of Stochastic Systems

Jules Berman, Tobias Blickhan, Benjamin Peherstorfer

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In existing works on population dynamics inference, there is a focus on flows arising from vector fields that are the gradients of scalar potentials. Among all admissible flows that are compatible with the population dynamic, gradient flows are optimal in a specific sense: they minimize kinetic energy. The selection of fields based on different criteria corresponds to a gauge freedom when determining population dynamics, which we leverage in this work. We propose Non-Gradient Inference Flows (NGIF), an algorithm to infer non-gradient population dynamics using a weak formulation of the continuity equation. This allows us to parameterize with general vector fields as well as choose other selection criteria beyond minimal energy. We demonstrate on a variety of low- and high-dimensional physics problems that this more general approach improves distributional accuracy over gradient-restricted baselines and better captures non-potential transport.

Poster
Weasel: Out-of-Domain Generalization for Web Agents via Importance-Diversity Data Selection

Fatemeh Pesaran Zadeh, Seyeon Choi, Xing Han Lù, Siva Reddy, Gunhee Kim

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Large language models (LLMs) have enabled web agents that follow natural language goals through multi-step browser interactions. However, agents fine-tuned on specific trajectories and domain often struggle to generalize out of domain, and offline training can be compute-inefficient due to noisy, redundant trajectories and long accessibility-tree (AXTree) states. To address both issues, we propose Weasel, a trajectory selection method for offline training of web agents. Weasel selects a fixed-budget subset of trajectory steps by optimizing an objective that balances unary importance with pairwise diversity over states, websites, and interaction patterns, solving efficiently with a greedy algorithm. We further improve efficiency with target-centered AXTree pruning that keeps only content around the ground-truth action target, and we mitigate style mismatch for reasoning-native models by replacing expert traces with model-generated, style-consistent rationales. Across AgentTrek and NNetNav training datasets, evaluations in WebArena, WorkArena, and MiniWob, and experiments with Qwen2.5-7B, Gemma3-4B, and Qwen3-8B, Weasel improves out-of-domain performance while reducing training cost, producing roughly 9.7-12.5$\times$ training speedups over standard fine-tuning. We make the code available at https://github.com/fatemehpesaran310/weasel.

Poster
Evaluating Sample Utility for Efficient Data Selection by Mimicking Model Weights

Tzu-Heng Huang, Manjot Bilkhu, John Cooper, Frederic Sala, Javier Movellan

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Large-scale web-crawled datasets contain noise, bias, and irrelevant information, necessitating data selection techniques. Existing methods depend on hand-crafted heuristics, downstream datasets, or require expensive influence-based computations---all of which limit scalability and introduce unwanted data dependencies. To address this, we introduce the Mimic Score, a simple and geometry-based data-quality metric that evaluates utility by measuring alignment between a sample’s gradients and a target direction induced by a pre-trained reference model. This leverages readily available model weights, avoids needing validation datasets, and incurs minimal computational overheads. Building on this metric, we propose Grad-Mimic, a two-stage framework that re-weights samples online to accelerate training and aggregates sample utilities offline to construct effective data filters. Empirically, we show that using mimic scores to guide training improves data efficiency, accelerates convergence, yields consistent performance gains across six image datasets, and enhances CLIP models with 20.7\% fewer training steps. Additionally, mimic score-based filters augment existing filtering techniques, enabling improved CLIP models trained with 4.7 million fewer samples.

Poster
Motion Dynamics Learning for Few-Shot Embodied Adaptation

Sibo He, Weiying Xie, Daixun Li, Junhao Zhong, Jiayun Tian, Yunke Wang, Leyuan Fang, Gang He, Yunsong Li

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Vision-Language-Action (VLA) models have shown strong potential for robotic manipulation, yet adapting pretrained models to novel tasks typically relies on substantial task-specific demonstrations, limiting scalability. Current VLA methods mostly focus on action imitation, which ignores the richer structure contained in trajectories. In contrast, motion dynamics governing how actions evolve over time are more informative and transferable, making them better suited for few-shot adaptation. Motivated by this idea, we propose DynVLA, a few-shot adaptation system that reformulates VLA learning from action imitation to trajectory-level motion dynamics modeling. Specifically, we propose Motion Dynamics Mechanism (MDM), which distills latent embeddings from trajectories via flow-matching inversion, yielding compact representations that capture dynamics. We further design Dynamics-Constrained Modeling (DCM). DCM projects these inferred representations onto a Dynamics Bank, which stores prior motion knowledge pretrained from diverse demonstrations. By grounding action generation in these learned priors, the system enables interpolating between existing action paradigms to represent novel dynamics modes. Experiments on 13 real-world tasks demonstrate that DynVLA outperforms existing SOTA systems by 15.8\% in average success rate with around 20 demonstrations, highlighting its adaptation capabilities in real-world scenes. Our code is available at https://github.com/trantor2nd/Motion-DynVLA.

Poster
HyPOLE: Hyperproperty-Guided Multi-Agent Reinforcement Learning under Partial Observation

Arshia Rafieioskouei, Tzu-Han Hsu, Matthew Lucas, Borzoo Bonakdarpour

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Formal specification is a powerful tool to guide the learning process and provides significant advantages over reward shaping: (1) mathematical rigor; (2) expressiveness to specify objectives and constraints, and (3) the ability to define tactics to achieve objectives. However, these benefits remain largely unexplored in the context of Multi-Agent Reinforcement Learning (MARL). This paper introduces HyPOLE, a novel framework for MARL under partial observability, where learning is guided by the expressive power of the so-called hyperproperties and, in particular, the temporal logic HyperLTL. We integrate Centralized Training for Decentralized Execution (CTDE) techniques with HyPOLE to synthesize decentralized policies, and our evaluation on SMAC, MessySMAC, and WildFire benchmark demonstrates clear advantages over baselines.

Poster
Bipartite Graph Attention-based Clustering for Large-scale scRNA-seq Data

Zhuomin Liang, Liang Bai, Xian Yang

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scRNA-seq clustering is a critical task for analyzing single-cell RNA sequencing (scRNA-seq) data, as it groups cells with similar gene expression profiles. Transformers, as powerful foundational models, have been applied to scRNA-seq clustering. Their self-attention mechanism automatically assigns higher attention weights to cells within the same cluster, enhancing the distinction between clusters. Existing methods for scRNA-seq clustering, such as graph transformer-based models, treat each cell as a token in a sequence. Their computational and space complexities are $\mathcal{O}(n^2)$ with respect to the number of cells, limiting their applicability to large-scale scRNA-seq datasets. To address this challenge, we propose a Bipartite Graph Transformer-based clustering model (BGFormer) for scRNA-seq data. We introduce a set of learnable anchor tokens as shared reference points to represent the entire dataset. A bipartite graph attention mechanism is introduced to learn the similarity between cells and anchor tokens, bringing cells of the same class closer together in the embedding space. BGFormer achieves linear computational complexity with respect to the number of cells, making it scalable to large datasets. Experimental results on multiple large-scale scRNA-seq datasets demonstrate the effectiveness and scalability of BGFormer.

Poster
Lie-Algebraic Acceleration of Neural Koopman Dynamics

Jongwon Lee, Jiwoong Kim, Jungwoo Park, Sungwoo Park

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We present a Lie-algebraic approach to model Koopman dynamics that integrates algebraic structure with computational scalability. The proposed formulation constrains the neural generators to evolve within prescribed Lie subalgebras and constructs finite-time flows through a neural Magnus expansion construction, thereby maintaining consistency with the associated Lie-group composition over each time segment. To address the computational burden inherent in sequential propagation, we exploit the associativity of Lie-group compositions and construct segmentwise propagators via a prefix-scan algorithm, which reduces the depth of temporal composition from linear to logarithmic. Consequently, the framework enables accurate long-horizon prediction while improving computational efficiency, and provides a principled foundation for scalable Koopman operator learning for nonlinear systems.

Poster
CoverPruneGS: Coverage-Preserving Structured Pruning for Hierarchical 3D Gaussian Splatting from Sparse-View Monocular Videos

Yang Xiao, Guoan Xu, Guxue Gao, Qiang Wu, Wenjing Jia

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Reconstructing complete yet compact 3D Gaussian Splatting (3DGS) representations from sparse-view monocular videos remains a significant challenge. While hierarchical training with Video Frame Interpolation (VFI) improves coverage, its correlated pseudo-views and repeated merging accumulate structured, non-i.i.d. redundancy, violating the implicit independence assumptions of standard pruning methods and rendering global thresholding ineffectual. We propose CoverPruneGS, a coverage-preserving structured pruning framework specifically designed for hierarchical 3DGS. Our approach implements a coarse-to-fine pruning pipeline using voxel-based local diversity selection and ground-truth-guided lazy refinement via randomized dropout rendering. To ensure reliable refinement, we introduce a footprint-aware CUDA attribution mechanism. By aggregating ground-truth-aligned error degradation across Gaussian-influenced pixels, we generate faithful importance scores that enable precise, quantile-based "rescue" of essential primitives. Experimental results across multiple datasets demonstrate that CoverPruneGS substantially reduces Gaussian counts by 56.8\% and significantly accelerates inference speeds, all while enhancing or maintaining the quality of novel view synthesis.

Poster
DART: Distribution-Aware Adaptive Relational Transfer for Adversarial Attacks against Closed-Source MLLMs

Kaidi Hu, Guancheng Wan, Xiao Luo, Ruigang Yang

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This paper studies the critical problem of targeted adversarial attacks against closed-source MLLMs, which aim to generate highly transferable adversarial samples with open-source MLLMs. Previous approaches typically focus on maximizing the similarity of latent representations between adversarial samples and target samples. However, these approaches could overfit specific target samples with severely limited generalization ability to closed-source MLLMs. Towards this end, we propose a novel approach named Distribution-aware Adaptive Relational Transfer (DART) for adversarial attacks against closed-source MLLMs. The core of our DART is to adopt a statistical lens to characterize the intrinsic semantics of images for more generalized and robust alignment. In particular, each augmented image is considered an example from the intrinsic distribution of the original image. Then, we utilize non-parametric Energy Distance to measure the distribution divergence, which is naturally adopted for the semantic alignment in the hidden space. To further enhance transferability to specific target models, we learn a graph neural network (GNN) to explore the complex relations between source and target MLLMs on transferability and adaptively select surrogate models to maximize transferability across diverse targets. Extensive experiments on benchmark datasets validate the superior robustness and effectiveness of the proposed DART in comparison to various competing baselines.

Poster
KORE: Enhancing Knowledge Injection for Large Multimodal Models via Knowledge-Oriented Controls

Kailin Jiang, Hongbo Jiang, Ning Jiang, Zhi Gao, Jinhe Bi, Yuchen Ren, Bin Li, Yuntao Du, Lei Liu, Qing Li

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Large Multimodal Models encode extensive factual knowledge in their pre-trained weights. However, its knowledge remains static and limited, unable to keep pace with real-world developments, which hinders continuous knowledge acquisition. Effective knowledge injection thus becomes critical, involving two goals: knowledge adaptation (injecting new knowledge) and knowledge retention (preserving old knowledge). Existing methods often struggle to learn new knowledge and suffer from catastrophic forgetting. To address these challenges, we propose KORE, a synergistic method centered around KnOwledge-oRientEd controls. These controls are implemented through a two-stage optimization process: (1) KORE automatically converts individual knowledge items into structured and comprehensive knowledge to ensure that the model accurately learns new knowledge, enabling accurate adaptation. (2) KORE stores previous knowledge in the covariance matrix of LMM's linear layer activations and initializes the adapter by projecting the original weights into the matrix's null space, defining a fine-tuning direction that minimizes interference with previous knowledge, enabling powerful retention. Extensive experiments on various LMMs, including LLaVA-v1.5 (7B), LLaVA-v1.5 (13B), and Qwen2.5-VL (7B), show that KORE achieves superior new knowledge injection performance and effectively mitigates catastrophic forgetting.

Poster
WebWorld: A Large-Scale World Model for Web Agent Training

Zikai Xiao, Jianhong Tu, Chuhang Zou, Yuxin Zuo, Zhi Li, Peng Wang, Bowen Yu, Fei Huang, Junyang Lin, Zuozhu Liu

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Web agents require massive trajectories to generalize, yet real-world training is constrained by network latency, rate limits, and safety risks. We introduce \textbf{WebWorld} series, the first open-web simulator trained at scale. While existing simulators are restricted to closed environments with thousands of trajectories, WebWorld leverages a scalable data pipeline to train on 1M+ open-web interactions, supporting reasoning, multi-format data, and long-horizon simulations of 30+ steps. For intrinsic evaluation, we introduce WebWorld-Bench with dual metrics spanning nine dimensions, where WebWorld achieves simulation performance comparable to Gemini-3-Pro. For extrinsic evaluation, Qwen3-14B trained on WebWorld-synthesized trajectories improves by +9.2\% on WebArena, reaching performance comparable to GPT-4o. WebWorld enables effective inference-time search, outperforming GPT-5 as a world model. Beyond web simulation, WebWorld exhibits cross-domain generalization to code, GUI, and game environments, providing a replicable recipe for world-model construction.

Poster
CocoRNA: Collective RNA Design with Cooperative Multi-agent Reinforcement Learning

Tianmeng Hu, Biao Luo, Ke Li

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Designing RNA sequences that reliably fold into specific secondary structures is essential for understanding their biological functions but remains a challenging computational problem. We propose CocoRNA, a cooperative multi-agent reinforcement learning framework for RNA inverse design. CocoRNA simplifies the design task by decomposing it into smaller sub-problems, each solved collaboratively by multiple agents. This approach reduces the complexity of the problem and improves the exploration of design policies. During training, a centralized critic uses global structural information to guide the agents, enabling them to jointly optimize their design strategies. As a result, CocoRNA learns high-quality RNA design policies that generalize effectively to unseen structures without additional training. Experiments on the Rfam dataset demonstrate that CocoRNA substantially outperforms state-of-the-art methods in both success rate and design speed. Further experiments on other biological sequence design tasks highlight the effectiveness and broad potential of CocoRNA for complex design tasks.

Poster
Escaping the Likelihood Trap: Geometric Diversity Optimization for Long-Form Image Captioning

Qingmei Tang, Shuai Hao, Rong Fu, Zirui Mo, Xiang Liu, Jiaxuan Lu, Wenyu Wang

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The utility of Vision-Language Models (VLMs) in reasoning and auditing tasks hinges on their ability to exhaustively describe visual scenes. However, current models exhibit a pathology we term the Likelihood Trap: standard alignment objectives, specifically MLE and KL-regularization, drive generation toward generic, high-probability templates, systematically suppressing fine-grained details. To overcome this, we introduce Geo-RL, a framework that shifts the objective from probabilistic likelihood to geometric coverage. Geo-RL reformulates caption generation as maximizing the volume of a parallelotope in semantic space. By leveraging Determinantal Point Processes (DPPs), we enforce orthogonality among sampled descriptions, ensuring that they span the image's full semantic support. Crucially, we derive a closed-form leave-one-out marginal reward, enabling stable policy optimization. Empirically, Geo-RL escapes the trap, achieving a significant improvement in semantic richness and detail coverage without compromising visual grounding.

Poster
Residual-Guided Multi-Resolution Refinement of Foundation Models: A Case Study in Drought Forecasting

Wentao Gao, Jiuyong Li, Lin Liu, Thuc Duy Le, Jixue Liu, Yanchang Zhao, Yun Chen

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Regional climate prediction presents unique challenges for time series foundation models, which typically process temporal patterns through single-pass inference. Expert climatologists, in contrast, employ multi-scale temporal analysis and iterative refinement based on systematic error diagnosis. We present RGMR (Residual-Guided Multi-Resolution Refinement), an inference-time framework that adapts pre-trained foundation models to perform structured coarse-to-fine refinement for climate forecasting without updating backbone parameters. Applied to drought forecasting using the Standardized Precipitation Evapotranspiration Index (SPEI), RGMR is architecture-agnostic across the three TSFM backbones evaluated per site (TimesFM, TimeGPT, TabPFN) and consistently lowers test-set MSE on three South Australian sites and three additional regions outside South Australia. Applied to TimesFM, the wrapper reduces one-month-ahead SPEI MSE by up to 18.9\% across the three South Australian sites (mean reduction $\approx$18.7\%). Overall, RGMR provides a practical route for deploying frozen TSFMs in regional climate forecasting workflows.

Poster
AgentXRay: White-Boxing Agentic Systems via Workflow Reconstruction

Ruijie Shi, Houbin Zhang, Yuecheng Han, Yuheng Wang, Jingru Fan, Runde Yang, Yufan Dang, Huatao Li, Dewen Liu, Yuan Cheng, Chen Qian

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Large Language Models have shown strong capabilities in complex problem solving, yet many agentic systems remain difficult to interpret and control due to opaque internal workflows. While some frameworks offer explicit architectures for collaboration, many deployed agentic systems operate as black boxes to users. We address this by introducing Agentic Workflow Reconstruction (AWR), a new task aiming to synthesize an explicit, interpretable stand-in workflow that approximates a black-box system using only input--output access. We propose AgentXRay, a search-based framework that formulates AWR as a combinatorial optimization problem over discrete agent roles and tool invocations in a chain-structured workflow space. Unlike model distillation, AgentXRay produces editable white-box workflows that match target outputs under an observable, output-based proxy metric, without accessing model parameters. To navigate the vast search space, AgentXRay employs Monte Carlo Tree Search enhanced by a scoring-based Red-Black Pruning mechanism, which dynamically integrates proxy quality with search depth. Experiments across diverse domains demonstrate that AgentXRay achieves higher proxy similarity and reduces token consumption compared to unpruned search, enabling deeper workflow exploration under fixed iteration budgets.

Poster
Global Plane Waves from Local Gaussians: Periodic Charge Densities in a Blink

Jonas Elsborg, Felix Aertebjerg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

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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.

Poster