Publications

Distributional Training Data Attribution: What do Influence Functions Sample?
Bruno Mlodozeniec
Isaac Reid
Samuel Power
David M. Krueger
Murat A Erdogdu
Richard E. Turner
Roger Baker Grosse
2025-09-17
NeurIPS.cc/2025/Conference (spotlight)
openreview.net
openreview.net
Energy Loss Functions for Physical Systems
Sékou-Oumar Kaba
Kusha Sareen
Daniel Levy
Siamak Ravanbakhsh
Effectively leveraging prior knowledge of a system's physics is crucial for applications of machine learning to scientific domains. Previous… (see more) approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Entropy Rectifying Guidance for Diffusion and Flow Models
Tariq Berrada Ifriqi
Adriana Romero-Soriano
Michal Drozdzal
Jakob Verbeek
Karteek Alahari
Guidance techniques are commonly used in diffusion and flow models to improve image quality and input consistency for conditional generative… (see more) tasks such as class-conditional and text-to-image generation. In particular, classifier-free guidance (CFG) is the most widely adopted guidance technique. It results, however, in trade-offs across quality, diversity and consistency: improving some at the expense of others. While recent work has shown that it is possible to disentangle these factors to some extent, such methods come with an overhead of requiring an additional (weaker) model, or require more forward passes per sampling step. In this paper, we propose Entropy Rectifying Guidance (ERG), a simple and effective guidance method based on inference-time changes in the attention mechanism of state-of-the-art diffusion transformer architectures, which allows for simultaneous improvements over image quality, diversity and prompt consistency. ERG is more general than CFG and similar guidance techniques, as it extends to unconditional sampling. We show that ERG results in significant improvements in various tasks, including text-to-image, class-conditional and unconditional image generation. We also show that ERG can be seamlessly combined with other recent guidance methods such as CADS and APG, further improving generation results.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Epistemic Uncertainty Estimation in Regression Ensemble Models with Pairwise Epistemic Estimators
Lucas Berry
David Meger
This work introduces a novel approach, Pairwise Epistemic Estimators (PairEpEsts), for epistemic uncertainty estimation in ensemble models f… (see more)or regression tasks using pairwise-distance estimators (PaiDEs). By utilizing the pairwise distances between model components, PaiDEs establish bounds on entropy. We leverage this capability to enhance the performance of Bayesian Active Learning by Disagreement (BALD). Notably, unlike sample-based Monte Carlo estimators, PairEpEsts can estimate epistemic uncertainty up to 100 times faster and demonstrate superior performance in higher dimensions. To validate our approach, we conducted a varied series of regression experiments on commonly used benchmarks: 1D sinusoidal data, *Pendulum*, *Hopper*, *Ant*, and *Humanoid*, demonstrating PairEpEsts’ advantage over baselines in high-dimensional regression active learning.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
openreview.net
openreview.net
Fast Monte Carlo Tree Diffusion: 100× Speedup via Parallel and Sparse Planning
Jaesik Yoon
Hyeonseo Cho
Yoshua Bengio
Sungjin Ahn
Diffusion models have recently emerged as a powerful approach for trajectory planning. However, their inherently non-sequential nature limit… (see more)s their effectiveness in long-horizon reasoning tasks at test time. The recently proposed Monte Carlo Tree Diffusion (MCTD) offers a promising solution by combining diffusion with tree-based search, achieving state-of-the-art performance on complex planning problems. Despite its strengths, our analysis shows that MCTD incurs substantial computational overhead due to the sequential nature of tree search and the cost of iterative denoising. To address this, we propose Fast-MCTD, a more efficient variant that preserves the strengths of MCTD while significantly improving its speed and scalability. Fast-MCTD integrates two techniques: Parallel MCTD, which enables parallel rollouts via delayed tree updates and redundancy-aware selection; and Sparse MCTD, which reduces rollout length through trajectory coarsening. Experiments show that Fast-MCTD achieves up to 100× speedup over standard MCTD while maintaining or improving planning performance. Remarkably, it even outperforms Diffuser in inference speed on some tasks, despite Diffuser requiring no search and yielding weaker solutions. These results position Fast-MCTD as a practical and scalable solution for diffusion-based inference-time reasoning.
2025-09-17
NeurIPS.cc/2025/Conference (spotlight)
openreview.net
openreview.net
FocalCodec: Low-Bitrate Speech Coding via Focal Modulation Networks
Luca Della Libera
Francesco Paissan
Cem Subakan
Mirco Ravanelli
Large language models have revolutionized natural language processing through self-supervised pretraining on massive datasets. Inspired by t… (see more)his success, researchers have explored adapting these methods to speech by discretizing continuous audio into tokens using neural audio codecs. However, existing approaches face limitations, including high bitrates, the loss of either semantic or acoustic information, and the reliance on multi-codebook designs when trying to capture both, which increases architectural complexity for downstream tasks. To address these challenges, we introduce FocalCodec, an efficient low-bitrate codec based on focal modulation that utilizes a single binary codebook to compress speech between 0.16 and 0.65 kbps. FocalCodec delivers competitive performance in speech resynthesis and voice conversion at lower bitrates than the current state-of-the-art, while effectively handling multilingual speech and noisy environments. Evaluation on downstream tasks shows that FocalCodec successfully preserves sufficient semantic and acoustic information, while also being well-suited for generative modeling. Demo samples and code are available at https://lucadellalib.github.io/focalcodec-web/.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
FreqPolicy: Efficient Flow-based Visuomotor Policy via Frequency Consistency
Yifei Su
Ning Liu
Dong Chen
Zhen Zhao
Kun Wu
Meng Li
Zhiyuan Xu
Zhengping Che
Jian Tang
2025-09-17
NeurIPS.cc/2025/Conference (poster)
openreview.net
openreview.net
From Dormant to Deleted: Tamper-Resistant Unlearning Through Weight-Space Regularization
Shoaib Ahmed Siddiqui
Adrian Weller
David M. Krueger
Gintare Karolina Dziugaite
Michael Curtis Mozer
Eleni Triantafillou
Recent unlearning methods for LLMs are vulnerable to relearning attacks: knowledge believed-to-be-unlearned re-emerges by fine-tuning on a s… (see more)mall set of (even seemingly-unrelated) examples. We study this phenomenon in a controlled setting for example-level unlearning in vision classifiers. We make the surprising discovery that forget-set accuracy can recover from around 50% post-unlearning to nearly 100% with fine-tuning on just the retain set -- i.e., zero examples of the forget set. We observe this effect across a wide variety of unlearning methods, whereas for a model retrained from scratch excluding the forget set (gold standard), the accuracy remains at 50%. We observe that resistance to relearning attacks can be predicted by weight-space properties, specifically,
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Generalizable, real-time neural decoding with hybrid state-space models
Avery Hee-Woon Ryoo
Nanda H Krishna
Ximeng Mao
Mehdi Azabou
Eva L Dyer
Matthew G Perich
Guillaume Lajoie
Real-time decoding of neural activity is central to neuroscience and neurotechnology applications, from closed-loop experiments to brain-com… (see more)puter interfaces, where models are subject to strict latency constraints. Traditional methods, including simple recurrent neural networks, are fast and lightweight but often struggle to generalize to unseen data. In contrast, recent Transformer-based approaches leverage large-scale pretraining for strong generalization performance, but typically have much larger computational requirements and are not always suitable for low-resource or real-time settings. To address these shortcomings, we present POSSM, a novel hybrid architecture that combines individual spike tokenization via a cross-attention module with a recurrent state-space model (SSM) backbone to enable (1) fast and causal online prediction on neural activity and (2) efficient generalization to new sessions, individuals, and tasks through multi-dataset pretraining. We evaluate POSSM's decoding performance and inference speed on intracortical decoding of monkey motor tasks, and show that it extends to clinical applications, namely handwriting and speech decoding in human subjects. Notably, we demonstrate that pretraining on monkey motor-cortical recordings improves decoding performance on the human handwriting task, highlighting the exciting potential for cross-species transfer. In all of these tasks, we find that POSSM achieves decoding accuracy comparable to state-of-the-art Transformers, at a fraction of the inference cost (up to 9x faster on GPU). These results suggest that hybrid SSMs are a promising approach to bridging the gap between accuracy, inference speed, and generalization when training neural decoders for real-time, closed-loop applications.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
GreenHyperSpectra: A multi-source hyperspectral dataset for global vegetation trait prediction
Eya Cherif
Arthur Ouaknine
Luke A. Brown
Phuong D. Dao
Kyle R. Kovach
Bing Lu
Daniel Mederer
Hannes Feilhauer
Teja Kattenborn
David Rolnick
Plant traits such as leaf carbon content and leaf mass are essential variables in the study of biodiversity and climate change. However, con… (see more)ventional field sampling cannot feasibly cover trait variation at ecologically meaningful spatial scales. Machine learning represents a valuable solution for plant trait prediction across ecosystems, leveraging hyperspectral data from remote sensing. Nevertheless, trait prediction from hyperspectral data is challenged by label scarcity and substantial domain shifts (\eg across sensors, ecological distributions), requiring robust cross-domain methods. Here, we present GreenHyperSpectra, a pretraining dataset encompassing real-world cross-sensor and cross-ecosystem samples designed to benchmark trait prediction with semi- and self-supervised methods. We adopt an evaluation framework encompassing in-distribution and out-of-distribution scenarios. We successfully leverage GreenHyperSpectra to pretrain label-efficient multi-output regression models that outperform the state-of-the-art supervised baseline. Our empirical analyses demonstrate substantial improvements in learning spectral representations for trait prediction, establishing a comprehensive methodological framework to catalyze research at the intersection of representation learning and plant functional traits assessment. All code and data are available at: https://github.com/echerif18/HyspectraSSL.
2025-09-17
NeurIPS.cc/2025/Datasets_and_Benchmarks_Track (poster)
doi.org
openreview.net
How to Train Your LLM Web Agent: A Statistical Diagnosis
Dheeraj Vattikonda
Santhoshi Ravichandran
Emiliano Penaloza
Hadi Nekoei
Megh Thakkar
Thibault Le Sellier De Chezelles
Nicolas Gontier
Miguel Muñoz-Mármol
Sahar Omidi Shayegan
Stefania Raimondo
Xue Liu
Alexandre Drouin
Alexandre Drouin
Alexandre Piché
Alexandre Lacoste
Massimo Caccia
LLM-based web agents have recently made significant progress, but much of it has occurred in closed-source systems, widening the gap with op… (see more)en-source alternatives. Progress has been held back by two key challenges: first, a narrow focus on single-step tasks that overlooks the complexity of multi-step web interactions; and second, the high compute costs required to post-train LLM-based web agents. To address this, we present the first statistically grounded study on compute allocation for LLM web-agent post-training. Our approach uses a two-stage pipeline, training a Llama 3.1 8B student to imitate a Llama 3.3 70B teacher via supervised fine-tuning (SFT), followed by on-policy reinforcement learning. We find this process highly sensitive to hyperparameter choices, making exhaustive sweeps impractical. To spare others from expensive trial-and-error, we sample 1,370 configurations and use bootstrapping to estimate effective hyperparameters. Our results show that combining SFT with on-policy RL consistently outperforms either approach alone on both WorkArena and MiniWob++. Further, this strategy requires only 55% of the compute to match the peak performance of pure SFT on MiniWob++, effectively pushing the compute-performance Pareto frontier, and is the only strategy that can close the gap with closed-source models.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Increasing the Utility of Synthetic Images through Chamfer Guidance
Nicola Dall'Asen
Xiaofeng Zhang
Reyhane Askari-Hemmat
Melissa Hall
Jakob Verbeek
Adriana Romero-Soriano
Michal Drozdzal
Conditional image generative models hold considerable promise to produce infinite amounts of synthetic training data. Yet, recent progress i… (see more)n generation quality has come at the expense of generation diversity, limiting the utility of these models as a source of synthetic training data. Although guidance-based approaches have been introduced to improve the utility of generated data by focusing on quality or diversity, the (implicit or explicit) utility functions oftentimes disregard the potential distribution shift between synthetic and real data. In this work, we introduce Chamfer Guidance: a training-free guidance approach which leverages a handful of real exemplar images to characterize the quality and diversity of synthetic data. We show that by leveraging the proposed Chamfer Guidance, we can boost the diversity of the generations w.r.t. a dataset of real images while maintaining or improving the generation quality on ImageNet-1k and standard geo-diversity benchmarks. Our approach achieves state-of-the-art few-shot performance with as little as 2 exemplar real images, obtaining 96.4% in terms of precision, and 86.4% in terms of distributional coverage, which increase to 97.5% and 92.7%, respectively, when using 32 real images. We showcase the benefits of the Chamfer Guidance generation by training downstream image classifiers on synthetic data, achieving accuracy boost of up to 15% for in-distribution over the baselines, and up to 16% in out-of-distribution. Furthermore, our approach does not require using the unconditional model, and thus obtains a 31% reduction in FLOPs w.r.t. classifier-free-guidance-based approaches at sampling time.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net