GenAI4ELab/papercli-papers huggingface dataset:
Beyond Membership: Limitations of Add/Remove Adjacency in Differential Privacy
Authors: Gauri Pradhan; Joonas Jälkö; Santiago Zanella-Beguelin; Antti Honkela
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Training machine learning models with differential privacy (DP) limits an adversary's ability to infer sensitive information about the training data. It can be interpreted as a bound on the adversary's capability to distinguish two adjacent datasets according to the chosen adjacency relation. In practice, most DP implementations use the add/remove adjacency relation, where two datasets are adjacent if one can be obtained from the other by adding or removing a single record, thereby protecting membership. In many ML applications, however, the goal is to protect attributes of individual records (e.g., labels used in supervised fine-tuning). We show that privacy accounting under add/remove overstates attribute privacy compared to accounting under the substitute adjacency relation, which permits substituting one record. To demonstrate this gap, we develop novel attacks to audit DP under substitute adjacency, and show empirically that audit results are inconsistent with DP guarantees reported under add/remove, yet remain consistent with the budget accounted under the substitute adjacency relation. Our results highlight that the choice of adjacency when reporting DP guarantees is critical when the protection target is per-record attributes rather than membership.
KGOT: Unified Knowledge Graph and Optimal Transport Pseudo-Labeling for Molecule-Protein Interaction Prediction
Authors: Jiayu Qin; Zhengquan Luo; Guy Tadmor; Changyou Chen; David Zeevi; zhiqiang xu
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Predicting molecule-protein interactions (MPIs) is a fundamental task in computational biology, with crucial applications in drug discovery and molecular function annotation. However, existing MPI models face two major challenges. First, the scarcity of labeled molecule-protein pairs significantly limits model performance, as available datasets capture only a small fraction of biological relevant interactions.
Second, most methods rely solely on molecular and protein features, ignoring broader biological context—such as genes, metabolic pathways, and functional annotations—that could provide essential complementary information. To address these limitations, our framework first aggregates diverse biological datasets, including molecular, protein, genes and pathway-level interactions, and then develop an optimal transport-based approach to generate high-quality pseudo-labels for unlabeled molecule-protein pairs, leveraging the
underlying distribution of known interactions to guide label assignment. By treating pseudo-labeling as a mechanism for bridging disparate biological modalities, our approach enables the effective use of heterogeneous data to enhance MPI prediction. We evaluate our framework on multiple MPI datasets including virtual screening tasks and protein retrieval tasks, demonstrating substantial improvements over state-of-the-art methods in prediction accuracies and zero shot ability across unseen interactions. Beyond MPI prediction, our approach provides a new paradigm for leveraging diverse biological data sources to tackle problems traditionally constrained by single or bi-modal learning, paving the way for future advances in computational biology and drug discovery.
WebFactory: Automated Compression of Foundational Language Intelligence into Grounded Web Agents
Authors: Sicheng Fan; Qingyun Shi; Shengze Xu; Shengbo Cai; Tieyong Zeng; LI LING; Yanyi Shang; Dehan Kong
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Current paradigms for training GUI agents are fundamentally limited by a reliance on either unsafe, non-reproducible live web interactions or costly, scarce human-crafted data and environments. We argue this focus on data volume overlooks a more critical factor: the efficiency of compressing a large language model's (LLM) latent knowledge into actionable agent behavior. We introduce WebFactory, a novel, fully automated closed-loop reinforcement learning pipeline for GUI agents, systematically compressing LLM-encoded internet intelligence into efficient, grounded actions. Our pipeline features a process of scalable environment synthesis → knowledge-aware task generation → LLM-powered trajectory collection → decomposed reward RL training → systematic agent evaluation.
Remarkably, our agent demonstrates exceptional data efficiency and generalization. Trained on synthetic data from only 10 websites within WebFactory, it achieves performance comparable to GUI agents trained on same amount of human-annotated data from a much larger set of environments. This superior performance is consistent across our internal offline and online transferring benchmarks, where our agent also significantly outperforms the base foundation model.
We further provide critical insights into the "embodiment potential" of different LLM foundations, offering a new axis for model evaluation. This work presents a scalable and cost-effective paradigm for transforming passive internet knowledge into active, grounded intelligence, marking a critical step towards general-purpose interactive agents.
Nesterov Finds GRAAL: Optimal and Adaptive Gradient Method for Convex Optimization
Authors: Ekaterina Borodich; Dmitry Kovalev
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: In this paper, we focus on the problem of minimizing a continuously differentiable convex objective function, $\min_x f(x)$. Recently, Malitsky (2020); Alacaoglu et al. (2023) developed an adaptive first-order method, GRAAL. This algorithm computes stepsizes by estimating the local curvature of the objective function without any line search procedures or hyperparameter tuning, and attains the standard iteration complexity $\mathcal{O}(L\Vert x_0-x^* \Vert^2/\epsilon)$ of fixed-stepsize gradient descent for $L$-smooth functions. However, a natural question arises: is it possible to accelerate the convergence of GRAAL to match the optimal complexity $\mathcal{O}(\sqrt{L\Vert x_0-x^*\Vert^2/\epsilon})$ of the accelerated gradient descent of Nesterov (1983)? Although some attempts have been made by Li and Lan (2025); Suh and Ma (2025), the ability of existing accelerated algorithms to adapt to the local curvature of the objective function is highly limited. We resolve this issue and develop GRAAL with Nesterov acceleration, which can adapt its stepsize to the local curvature at a geometric, or linear, rate just like non-accelerated GRAAL. We demonstrate the adaptive capabilities of our algorithm by proving that it achieves near-optimal iteration complexities for $L$-smooth functions, as well as under a more general $(L_0,L_1)$-smoothness assumption (Zhang et al., 2019).
Differentially Private Domain Discovery
Authors: Vinod Raman; Travis Dick; Matthew Joseph
Venue: ICLR 2026 (ICLR 2026 Oral)

Abstract: We study several problems in differentially private domain discovery, where each user holds a subset of items from a shared but unknown domain, and the goal is to output an informative subset of items. For set union, we  show that the simple baseline Weighted Gaussian Mechanism (WGM) has a near-optimal $\ell_1$ missing mass guarantee on Zipfian data as well as a distribution-free $\ell_\infty$ missing mass guarantee. We then apply the WGM as a domain-discovery precursor for existing known-domain algorithms for private top-$k$ and $k$-hitting set and obtain new utility guarantees for their unknown domain variants. Finally, experiments demonstrate that all of our WGM-based methods are competitive with or outperform existing baselines for all three problems.
UnLoc: Leveraging Depth Uncertainties for Floorplan Localization
Authors: Matthias Wüest; Francis Engelmann; Ondrej Miksik; Marc Pollefeys; Daniel Barath
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: We propose UnLoc, an efficient data-driven solution for sequential camera localization within floorplans. Floorplan data is readily available, long-term persistent, and robust to changes in visual appearance. We address key limitations of recent methods, such as the lack of uncertainty modeling in depth predictions and the necessity for custom depth networks trained for each environment. We introduce a novel probabilistic model that incorporates uncertainty estimation, modeling depth predictions as explicit probability distributions. By leveraging off-the-shelf pre-trained monocular depth models, we eliminate the need to rely on per-environment-trained depth networks, enhancing generalization to unseen spaces. We evaluate UnLoc on large-scale synthetic and real-world datasets, demonstrating significant improvements over existing methods in terms of accuracy and robustness. Notably, we achieve $2.7$ times higher localization recall on long sequences (100 frames) and $42.2$ times higher on short ones (15 frames) than the state of the art on the challenging LaMAR HGE dataset.
Embodied Navigation Foundation Model
Authors: Jiazhao Zhang; Anqi Li; Yunpeng Qi; Minghan Li; Jiahang Liu; Shaoan Wang; Haoran Liu; Gengze Zhou; Yuze Wu; Xingxing LI; Yuxin Fan; Wenjun Li; Zhibo Chen; Fei Gao; Qi Wu; Zhizheng Zhang; He Wang
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Navigation is a fundamental capability in embodied AI, representing the intelligence required to perceive and interact within physical environments. To achieve such intelligence, recent advanced works leverage Vision-Language Models (VLMs), which demonstrate strong generalizability and possess a well-suited formulation for navigation. However, these approaches remain largely confined to narrow task settings and embodiment-specific architectures. In this work, we introduce a cross-embodiment and cross-task Navigation Foundation Model (NavFoM), trained on eight million navigation samples that encompass quadrupeds, drones, wheeled robots, and vehicles, and spanning diverse tasks such as vision-and-language navigation, object searching, target tracking, and autonomous driving. NavFoM employs a unified architecture that processes multimodal navigation inputs from varying camera configurations and navigation horizons. To accommodate diverse camera setups and temporal horizons, NavFoM incorporates identifier tokens that embed camera view information of embodiments and the temporal context of tasks.  Furthermore, to meet the demands of real-world deployment, NavFoM controls all observation tokens using a dynamically adjusted sampling strategy under a limited token length budget. Extensive evaluations on seven public benchmarks demonstrate that our model achieves state-of-the-art or highly competitive performance across different navigation tasks and embodiments without requiring task-specific fine-tuning. Additional real-world experiments further confirm the strong generalizability and practical applicability of our approach.
CauKer: Classification Time Series Foundation Models Can Be Pretrained on Synthetic Data
Authors: Shifeng Xie; Vasilii Feofanov; Jianfeng Zhang; Themis Palpanas; Ievgen Redko
Venue: ICLR 2026 (ICLR 2026 Oral)

Abstract: Time series foundation models (TSFMs) have recently gained significant attention due to their strong zero-shot capabilities and widespread real-world applications. Such models typically require a computationally costly pretraining on large-scale, carefully curated collections of real-world sequences. To allow for a sample-efficient pretraining of TSFMs, we propose CauKer, a novel algorithm designed to generate diverse, causally coherent synthetic time series with realistic trends, seasonality, and nonlinear interactions. CauKer combines Gaussian Process (GP) kernel composition with Structural Causal Models (SCM) to produce data for sample-efficient pretraining of state-of-the-art classification TSFMs having different architectures and following different pretraining approaches. Additionally, our experiments reveal that CauKer-generated datasets exhibit clear scaling laws for both dataset size (10K to 10M samples) and model capacity (1M to 783M parameters), unlike real-world datasets, which display irregular scaling behavior.
BoGrape: Bayesian optimization over graphs with shortest-path encoded
Authors: Yilin Xie; Shiqiang Zhang; Jixiang Qing; Ruth Misener; Calvin Tsay
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Graph-structured data are central to many scientific and industrial applications where the goal is to optimize expensive black-box objectives defined over graph structures or node configurations---as seen in molecular design, supply chains, and sensor placement. Bayesian optimization offers a principled approach for such settings, but existing methods largely focus on functions defined over nodes of a fixed graph. Moreover, graph optimization is often approached heuristically, and it remains unclear how to systematically incorporate structural constraints into BO. To address these gaps, we build on shortest-path graph kernels to develop a principled framework for acquisition optimization over unseen graph structures and associated node attributes. Through a novel formulation based on mixed-integer programming, we enable global exploration of the combinatorial domain over graph structures and explicit embedding of problem-specific constraints. We demonstrate that our method, BoGrape, is competitive both on general synthetic benchmarks and representative molecular design case studies with application-specific constraints.
Non-Convex Federated Optimization under Cost-Aware Client Selection
Authors: Xiaowen Jiang; Anton Rodomanov; Sebastian U Stich
Venue: ICLR 2026 (ICLR 2026 Oral)

Abstract: Different federated optimization algorithms typically employ distinct client-selection strategies: some methods communicate only with a randomly sampled subset of clients at each round, while others need to periodically communicate with all clients or use a hybrid scheme that combines both strategies. However, existing metrics for comparing optimization methods typically do not distinguish between these strategies, which often incur different communication costs in practice. To address this disparity, we introduce a simple and natural model of federated optimization that quantifies communication and local computation complexities. This new model allows for several commonly used client-selection strategies and explicitly associates each with a distinct cost. Within this setting, we propose a new algorithm that achieves the best-known communication and local complexities among existing federated optimization methods for non-convex optimization. This algorithm is based on the inexact composite gradient method with a carefully constructed gradient estimator and a special procedure for solving the auxiliary subproblem at each iteration. The gradient estimator is based on SAGA, a popular variance-reduced gradient estimator. We first derive a new variance bound for it, showing that SAGA can exploit functional similarity. We then introduce the Recursive-Gradient technique as a general way to potentially improve the error bound of a given conditionally unbiased gradient estimator, including both SAGA and SVRG. By applying this technique to SAGA, we obtain a new estimator, RG-SAGA, which has an improved error bound compared to the original one.
P3D: Highly Scalable 3D Neural Surrogates for Physics Simulations with Global Context
Authors: Benjamin Holzschuh; Georg Kohl; Florian Redinger; Nils Thuerey
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: We present a scalable framework for learning deterministic and probabilistic neural surrogates for high-resolution 3D physics simulations. We introduce P3D, a hybrid CNN-Transformer backbone architecture targeted for 3D physics simulations, which significantly outperforms existing architectures in terms of speed and accuracy. Our proposed network can be pretrained on small patches of the simulation domain, which can be fused to obtain a global solution, optionally guided via a scalable sequence-to-sequence model to include long-range dependencies. This setup allows for training large-scale models with reduced memory and compute requirements for high-resolution datasets. We evaluate our backbone architecture against a large set of baseline methods with the objective to simultaneously learn 14 different types of PDE dynamics in 3D. We demonstrate how to scale our model to high-resolution isotropic turbulence with spatial resolutions of up to $512^3$. Finally, we show the versatility of our architecture by training it as a diffusion model to produce probabilistic samples of highly turbulent 3D channel flows across varying Reynolds numbers, accurately capturing the underlying flow statistics.
SGD with Adaptive Preconditioning: Unified Analysis and Momentum Acceleration
Authors: Dmitry Kovalev
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: In this paper, we revisit stochastic gradient descent (SGD) with AdaGrad-type preconditioning. Our contributions are twofold. First, we develop a unified convergence analysis of SGD with adaptive preconditioning under anisotropic or matrix smoothness and noise assumptions. This allows us to recover state-of-the-art convergence results for several popular adaptive gradient methods, including AdaGrad-Norm, AdaGrad, and ASGO/One-sided Shampoo. In addition, we establish the fundamental connection between two recently proposed algorithms, Scion and DASGO, and provide the first theoretical guarantees for the latter. Second, we show that the convergence of methods like AdaGrad and DASGO can be provably accelerated beyond the best-known rates using Nesterov momentum. Consequently, we obtain the first theoretical justification that AdaGrad-type algorithms can simultaneously benefit from both diagonal preconditioning and momentum, which may provide an ultimate explanation for the practical efficiency of Adam.
Distributionally Robust Linear Regression with Block Lewis Weights
Authors: Naren Sarayu Manoj; Kumar Kshitij Patel
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: We present an algorithm for the empirical group distributionally robust (GDR) least squares problem. Given $m$ groups, a parameter vector in $\mathbb{R}^d$, and stacked design matrices and responses $\mathbf{A}$ and $\bm{b}$, our algorithm obtains a $(1+\varepsilon)$-multiplicative optimal solution using $\widetilde{O}(\min\{\mathsf{rank}(\mathbf{A}),m\}^{1/3}\varepsilon^{-2/3})$ linear-system-solves of matrices of the form $\mathbf{A}^{\top}\mathbf{B}\mathbf{A}$ for block-diagonal $\mathbf{B}$. Our technical methods follow from a recent geometric construction, block Lewis weights, that relates the empirical GDR problem to a carefully chosen least squares problem and an application of accelerated proximal methods. Our algorithm improves over known interior point methods for moderate accuracy regimes and matches the state-of-the-art guarantees for the special case of $\ell_{\infty}$ regression. We also give algorithms that smoothly interpolate between minimizing the average least squares loss and the distributionally robust loss.
SimpleFold: Folding Proteins is Simpler than You Think
Authors: Yuyang Wang; Jiarui Lu; Navdeep Jaitly; Joshua M. Susskind; Miguel Ángel Bautista
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Protein folding models have achieved groundbreaking results typically via a combination of integrating domain knowledge into the architectural blocks and training pipelines. Nonetheless, given the success of generative models across different but related problems, it is natural to question whether these architectural designs are a necessary condition to build performant models. In this paper, we introduce SimpleFold, the first flow-matching based protein folding model that solely uses general purpose transformer blocks}. Protein folding models typically employ computationally expensive modules involving triangular updates, explicit pair representations or multiple training objectives curated for this specific domain. Instead, SimpleFold employs standard transformer blocks with adaptive layers and is trained via a generative flow-matching objective with an additional structural term. We scale SimpleFold to 3B parameters and train it on approximately 9M distilled protein structures together with experimental PDB data. On standard folding benchmarks, SimpleFold-3B achieves competitive performance compared to state-of-the-art baselines, in addition SimpleFold demonstrates strong performance in ensemble prediction which is typically difficult for models trained via deterministic reconstruction objectives. SimpleFold challenges the reliance on complex domain-specific architectures designs in protein folding, opening up an alternative design space for future progress.
Generative Modeling from Black-Box Corruptions via Self-Consistent Stochastic Interpolants
Authors: Chirag Modi; Jiequn Han; Eric Vanden-Eijnden; Joan Bruna
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Transport-based methods have emerged as a leading paradigm for building generative models from large, clean datasets. However, in many scientific and engineering domains, clean data are often unavailable: instead, we only observe measurements corrupted through a noisy, ill-conditioned channel. A generative model for the original data thus requires solving an inverse problem at the level of distributions. In this work, we introduce a novel approach to this task based on Stochastic Interpolants: we iteratively update a transport map between corrupted and clean data samples using only access to the corrupted dataset as well as black box access to the corruption channel. Under appropriate conditions, this iterative procedure converges towards a self-consistent transport map that effectively inverts the corruption channel, thus enabling a generative model for the clean data. We refer to the resulting method as the self-consistent stochastic interpolant (SCSI). It (i) is computationally efficient compared to variational alternatives, (ii) highly flexible, handling arbitrary nonlinear forward models with only black-box access, and (iii) enjoys theoretical guarantees. We demonstrate superior performance on inverse problems in natural image processing and scientific reconstruction, and establish convergence guarantees of the scheme under appropriate assumptions. Our source code is publicly available at https://github.com/modichirag/SCSI.
Predicting Training Re-evaluation Curves Enables Effective Data Curriculums for LLMs
Authors: Shane Bergsma; Nolan Simran Dey; Joel Hestness
Venue: ICLR 2026 (ICLR 2026 Poster)

Abstract: Data curriculums have become central to successful LLM training, yet principles governing optimal data placement remain unclear. We introduce the *training re-evaluation curve (TREC)*, a diagnostic that retrospectively evaluates training batches *using the final model weights*. The TREC characterizes how well a trained model retains training data as a function of *when* the data was encountered during training. Analyzing TRECs for models from 111M to 3.9B parameters, we show that placing high-quality data at low points on the TREC significantly improves performance. Importantly, while a TREC is initially observable only after training, we demonstrate it can be *predicted in advance* from AdamW’s implicit EMA coefficients, enabling proactive curriculum design. By predicting TRECs for published training recipes, we explain prior ablations and reveal suboptimal data placements. We also align high-quality data with TREC minima in order to improve continual pre-training of a 3.9B-parameter LLM trained on 900B tokens.