ICLR 2026 Papers

International Conference on Learning Representations

Decision breakdown

5,358papers

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

  • Oral
    2244.2%
  • Poster
    5,13495.8%

Browse all papers

One protein is all you need

Anton Bushuiev, Roman Bushuiev, Olga Pimenova, Nikola Zadorozhny, Raman Samusevich, Elisabet Manaskova, Rachel Seongeun Kim, Hannes Stark, Jiri Sedlar, Martin Steinegger, Tomas Pluskal, Josef Sivic

Expand abstract

Generalization beyond training data remains a central challenge in machine learning for biology. A common way to enhance generalization is self-supervised pre-training on large datasets. However, aiming to perform well on all possible proteins can limit a model’s capacity to excel on any specific one, whereas practitioners typically need accurate predictions for individual proteins they study, often not covered in training data. To address this limitation, we propose a method that enables self-supervised customization of protein language models to one target protein at a time, on the fly, and without assuming any additional data. We show that our Protein Test-Time Training (ProteinTTT) method consistently enhances generalization across different models, their sizes, and datasets. ProteinTTT improves structure prediction for challenging targets, achieves new state-of-the-art results on protein fitness prediction, and enhances function prediction on two tasks. We also demonstrate ProteinTTT on two challenging case studies. We show that customization via ProteinTTT enables more accurate antibody–antigen loop modeling and improves 19% of structures in the Big Fantastic Virus Database, delivering improved predictions where general-purpose AlphaFold2 and ESMFold struggle.

Poster
FedOpenMatch: Towards Semi-Supervised Federated Learning in Open-Set Environments

Hongquan Liu, ChenyuGuo, Yixin Ren, Jihong Guan, Shuigeng Zhou

Expand abstract

Semi-supervised federated learning (SSFL) has emerged as an effective approach to leverage unlabeled data distributed across multiple data owners for improving model generalization. Existing SSFL methods typically assume that labeled and unlabeled data share the same label space. However, in realistic federated scenarios, unlabeled data often contain categories absent from the labeled set, i.e., outliers, which can severely degrade the performance of SSFL algorithms. In this paper, we address this under-explored issue, formally propose the open-set semi-supervised federated learning (OSSFL) problem, and develop the first OSSFL framework, FedOpenMatch. Our method adopts a one-vs-all (OVA) classifier as the outlier detector, equipped with logit adjustment to mitigate inlier-outlier imbalance and a gradient stop mechanism to reduce feature interference between the OVA and inlier classifiers. In addition, we introduce the logit consistency regularization loss, yielding more robust performance. Extensive experiments on standard benchmarks across diverse data settings demonstrate the effectiveness of FedOpenMatch, which significantly outperforms the baselines.

Poster
Difficult Examples Hurt Unsupervised Contrastive Learning: A Theoretical Perspective

Yi-Ge Zhang, Jingyi Cui, Qiran Li, Yisen Wang

Expand abstract

Unsupervised contrastive learning has shown significant performance improvements in recent years, often approaching or even rivaling supervised learning in various tasks. However, its learning mechanism is fundamentally different from supervised learning. Previous works have shown that difficult examples (well-recognized in supervised learning as examples around the decision boundary), which are essential in supervised learning, contribute minimally in unsupervised settings. In this paper, perhaps surprisingly, we find that the direct removal of difficult examples, although reduces the sample size, can boost the downstream classification performance of contrastive learning. To uncover the reasons behind this, we develop a theoretical framework modeling the similarity between different pairs of samples. Guided by this framework, we conduct a thorough theoretical analysis revealing that the presence of difficult examples negatively affects the generalization of contrastive learning. Furthermore, we demonstrate that the removal of these examples, and techniques such as margin tuning and temperature scaling can enhance its generalization bounds, thereby improving performance. Empirically, we propose a simple and efficient mechanism for selecting difficult examples and validate the effectiveness of the aforementioned methods, which substantiates the reliability of our proposed theoretical framework.

Oral
MULTIMODALITY AS SUPERVISION: SELF-SUPERVISED SPECIALIZATION TO THE TEST ENVIRONMENT VIA MULTIMODALITY

Kunal Pratap Singh, Ali Garjani, Rishubh Singh, Muhammad Uzair Khattak, Jason Toskov, Efe Tarhan, Andrei Atanov, Oğuzhan Fatih Kar, Amir Zamir

Expand abstract

The common approach for developing a vision model is generalism, which involves training on a large diverse dataset to cover the varied deployment environments and leads to a model that is expected to solve the problem everywhere. However, many practical applications need to operate in a specific test space, e.g., a robot deployed in a single house, and do not necessarily need to generalize to novel environments. In this work, we explore whether we can use rich multimodal data only from the test environment to pre-train a representation in a self-supervised way, without access to any external data. We find that this approach can match and, in most cases, outperform generalists pre-trained on large-scale Internet datasets, including popular off-the-shelf models, CLIP and DINOv2. We study the effectiveness of this approach by evaluating the models on various datasets and downstream tasks, such as semantic segmentation, captioning, and object detection, as well as a set of ablations and analyses to extract insights. This approach raises intriguing points on substituting data with (multi)modality, enabling an alternative scenario where the need for external Internet-scale datasets for pre-training models is reduced. It also shows that merely benefiting from test-space data was insufficient for achieving competitive results, and multimodality was essential for that purpose.

Poster
Adaptive gradient descent on Riemannian manifolds and its applications to Gaussian variational inference

Jiyoung Park, Jaewook J. Suh, Bofan Wang, Anirban Bhattacharya, Shiqian Ma

Expand abstract

We propose RAdaGD, a novel family of adaptive gradient descent methods on general Riemannian manifolds. RAdaGD adapts the step size parameter without line search, and includes instances that achieve a non-ergodic convergence guarantee, $f(x_k) - f(x_\star) \le \mathcal{O}(1/k)$, under local geodesic smoothness and generalized geodesic convexity. A core application of RAdaGD is Gaussian Variational Inference, where our method provides the first convergence guarantee in the absence of $L$-smoothness of the target log-density, under additional technical assumptions. We also investigate the empirical performance of RAdaGD in numerical simulations and demonstrate its competitiveness in comparison to existing algorithms.

Poster
Buckingham $\pi$-Invariant Test‑Time Projection for Robust PDE Surrogate Modeling

Seokki Lee, Min-Chul Park, Giyong Hong, Changwook Jeong

Expand abstract

PDE surrogate models such as FNO and PINN struggle to predict solutions across inputs with diverse physical units and scales, limiting their out-of-distribution (OOD) generalization. We propose a $\pi$-invariant test-time projection that aligns test inputs with the training distribution by solving a log-space least squares problem that preserves Buckingham $\pi$-invariants. For PDEs with multidimensional spatial fields, we use geometric representative $\pi$-values to compute distances and project inputs, overcoming degeneracy and singular points that limit prior $\pi$-methods. To accelerate projection, we cluster the training set into K clusters, reducing the complexity from O(MN) to O(KN) for the M training and N test samples. Across wide input scale ranges, tests on 2D thermal conduction and linear elasticity achieve an average MAE reduction up to $\approx 91\\%$ with minimal overhead. This training-free, model-agnostic method is expected to apply to more diverse PDE-based simulations.

Poster
Conformalized Survival Counterfactuals Prediction for General Right-Censored Data

Sijie Ren, Meng Yan, Zhen Zhang, Xu Yinghui, Xinwei Sun

Expand abstract

This paper aims to develop a lower prediction bound (LPB) for survival time across different treatments in the general right-censored setting. Although previous methods have utilized conformal prediction to construct the LPB, their resulting prediction sets provide only probably approximately correct (PAC)–type miscoverage guarantees rather than exact ones. To address this problem, we propose a new calibration procedure under the potential outcome framework. Under the strong ignorability assumption, we propose a reweighting scheme that can transform the problem into a weighted conformal inference problem, allowing an LPB to be obtained via quantile regression with an exact miscoverage guarantee. Furthermore, our procedure is doubly robust against model misspecification. Empirical evaluations on synthetic and real-world clinical data demonstrate the validity and informativeness of our constructed LPBs, which indicate the potential of our analytical benchmark for comparing and selecting personalized treatments.

Poster
Generalised Flow Maps for Few-Step Generative Modelling on Riemannian Manifolds

Oscar Davis, Michael Samuel Albergo, Nicholas Matthew Boffi, Michael M. Bronstein, Joey Bose

Expand abstract

Geometric data and purpose-built generative models on them have become ubiquitous in high-impact deep learning application domains, ranging from protein backbone generation and computational chemistry to geospatial data. Current geometric generative models remain computationally expensive at inference---requiring many steps of complex numerical simulation---as they are derived from dynamical measure transport frameworks such as diffusion and flow-matching on Riemannian manifolds. In this paper, we propose Generalised Flow Maps (GFM), a new class of few-step generative models that generalises the Flow Map framework in Euclidean spaces to arbitrary Riemannian manifolds. We instantiate GFMs with three self-distillation-based training methods: Generalised Lagrangian Flow Maps, Generalised Eulerian Flow Maps, and Generalised Progressive Flow Maps. We theoretically show that GFMs, under specific design decisions, unify and elevate existing Euclidean few-step generative models, such as consistency models, shortcut models, and meanflows, to the Riemannian setting. We benchmark GFMs against other geometric generative models on a suite of geometric datasets, including geospatial data, RNA torsion angles, and hyperbolic manifolds, and achieve state-of-the-art sample quality for single- and few-step evaluations, and superior or competitive log-likelihoods using the implicit probability flow.

Poster