Publications

Unifying Mechanistic Interpretations of Neural Networks Trained on Modular Addition
Gabriela Moisescu-Pareja
Gavin McCracken
Vincent Létourneau
Doina Precup
Jonathan Love
2025-09-21
NeurIPS.cc/2025/Workshop/WiML (publié)
openreview.net
openreview.net
Virtual Consistency for Audio Editing
Matthieu Cervera
Francesco Paissan
Mirco Ravanaelli
Yusuf Cem Sübakan
Free-form, text-based audio editing remains a persistent challenge, despite progress in inversion-based neural methods. Current approaches r… (voir plus)ely on slow inversion procedures, limiting their practicality. We present a virtual-consistency based audio editing system that bypasses inversion by adapting the sampling process of diffusion models. Our pipeline is model-agnostic, requiring no fine-tuning or architectural changes, and achieves substantial speed-ups over recent neural editing baselines. Crucially, it achieves this efficiency without compromising quality, as demonstrated by quantitative benchmarks and a user study involving 16 participants.
2025-09-20
ArXiv (prépublication)
doi.org
arxiv.org
Accelerated Inorganic Materials Design with Generative AI Agents
Izumi Takahara
Teruyasu Mizoguchi
Bang Liu
2025-09-19
NeurIPS.cc/2025/Workshop/AI4Mat (poster)
openreview.net
openreview.net
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
Lena Podina
Christina Humer
Alexandre AGM Duval
Victor Schmidt
Ali Ramlaoui
Shahana Chatterjee
Yoshua Bengio
Alex Hernandez-Garcia
David Rolnick
Félix Therrien
Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despit… (voir plus)e fluctuations in sources such as wind and solar. Electrocatalysts play a key role in hydrogen energy storage (HES), allowing the energy to be stored as hydrogen. However, the development of affordable and high-performance catalysts for this process remains a significant challenge. We introduce Catalyst GFlowNet, a generative model that leverages machine learning-based predictors of formation and adsorption energy to design crystal surfaces that act as efficient catalysts. We demonstrate the performance of the model through a proof-of-concept application to the hydrogen evolution reaction, a key reaction in HES, for which we successfully identified platinum as the most efficient known catalyst. In future work, we aim to extend this approach to the oxygen evolution reaction, where current optimal catalysts are expensive metal oxides, and open the search space to discover new materials. This generative modeling framework offers a promising pathway for accelerating the search for novel and efficient catalysts.
2025-09-19
NeurIPS.cc/2025/Workshop/AI4Mat (poster)
doi.org
openreview.net
Concept-based Steering of Large Language Models for Conditional Molecular Generation
Jeremy Qin
Rushil Gupta
Boris Knyazev
Yang Zhang
Glen Berseth
Bang Liu
Modern LLMs, with their internet-scale pretraining and advanced human-level capabilities across specialized tasks, have demonstrated promisi… (voir plus)ng performance in molecular discovery using existing text-based molecular representations, such as SMILES and SELFIES. However, generating valid, unique, and high-fidelity molecules while precisely controlling for multiple properties simultaneously remains challenging. While prior works demonstrated success by fine-tuning language models on a novel corpus of molecules with property-conditioned tags, real-world applications require generating molecules from diverse property distributions, previously unseen in the training data. To this end, we present Concept-based Activation STeering (CAST), the first approach to apply activation steering to directly edit a model's internal representation for conditional molecular generation. CAST offers a lightweight, flexible alternative to fine-tuning by computing property-conditioned steering vectors via a concept network that does not require retraining the LLM. Through extensive experiments on datasets such as Therapeutics Data Commons, we show that CAST consistently outperforms existing methods on both in-distribution and out-of-distribution conditional generation tasks. We also conduct comprehensive ablation studies to highlight the extent of control our concept-guided steering provides on the molecules generated by the LLM.
2025-09-19
NeurIPS.cc/2025/Workshop/AI4Mat (poster)
openreview.net
openreview.net
Exposing and Mitigating Calibration Biases and Demographic Unfairness in MLLM Few-Shot In-Context Learning for Medical Image Classification
Xing Shen
Justin Szeto
Mingyang Li
Hengguan Huang
Tal Arbel
2025-09-19
Lecture Notes in Computer Science (publié)
doi.org
arxiv.org
The curriculum effect in visual learning: the role of readout dimensionality
Charlotte Volk
Christopher C. Pack
Shahab Bakhtiari
2025-09-19
bioRxiv (prépublication)
doi.org
Variational Visible Layers: A Practical Framework for Uncertainty Estimation
Zeinab Abboud
Hervé Lombaert
Samuel Kadoury
2025-09-19
Lecture Notes in Computer Science (publié)
doi.org
ACCO: Accumulate While You Communicate for Communication-Overlapped Sharded LLM Training
Adel Nabli
Louis Fournier
Pierre Erbacher
Louis Serrano
Eugene Belilovsky
Edouard Oyallon
Training LLMs relies on distributed implementations using multiple GPUs to compute gradients in parallel with sharded optimizers. However, s… (voir plus)ynchronizing gradients in data parallel setups introduces communication overhead that grows with the number of workers, limiting parallelization efficiency. Local optimization algorithms reduce communications but incur high memory costs as they prevent optimizer state sharding, hindering scalability. To address this, we propose \textbf{AC}cumulate while \textbf{CO}mmunicate (ACCO), a memory-efficient optimization algorithm for distributed LLM training. By synchronizing delayed gradients while computing new ones, ACCO reduces GPU idle time and supports heterogeneous hardware. To mitigate the convergence issues caused by delayed updates, we introduce a novel technique ensuring training dynamics align with standard distributed optimization. Compared to ZeRO-1, our approach is significantly faster and scales effectively across heterogeneous hardware.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Amortized Sampling with Transferable Normalizing Flows
Charlie B. Tan
Majdi Hassan
Leon Klein
Saifuddin Syed
Dominique Beaini
Michael M. Bronstein
Alexander Tong
Kirill Neklyudov
Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Cla… (voir plus)ssical approaches such as molecular dynamics or Markov chain Monte Carlo inherently lack amortization; the computational cost of sampling must be paid in full for each system of interest. The widespread success of generative models has inspired interest towards overcoming this limitation through learning sampling algorithms. Despite performing competitively with conventional methods when trained on a single system, learned samplers have so far demonstrated limited ability to transfer across systems. We demonstrate that deep learning enables the design of scalable and transferable samplers by introducing Prose, a 285 million parameter all-atom transferable normalizing flow trained on a corpus of peptide molecular dynamics trajectories up to 8 residues in length. Prose draws zero-shot uncorrelated proposal samples for arbitrary peptide systems, achieving the previously intractable transferability across sequence length, whilst retaining the efficient likelihood evaluation of normalizing flows. Through extensive empirical evaluation we demonstrate the efficacy of Prose as a proposal for a variety of sampling algorithms, finding a simple importance sampling-based finetuning procedure to achieve competitive performance to established methods such as sequential Monte Carlo. We open-source the Prose codebase, model weights, and training dataset, to further stimulate research into amortized sampling methods and finetuning objectives.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net
Beyond Scalar Rewards: An Axiomatic Framework for Lexicographic MDPs
Mehran Shakerinava
Siamak Ravanbakhsh
Adam Oberman
Recent work has formalized the reward hypothesis through the lens of expected utility theory, by interpreting reward as utility. Hausner's f… (voir plus)oundational work showed that dropping the continuity axiom leads to a generalization of expected utility theory where utilities are lexicographically ordered vectors of arbitrary dimension. In this paper, we extend this result by identifying a simple and practical condition under which preferences cannot be represented by scalar rewards, necessitating a 2-dimensional reward function. We provide a full characterization of such reward functions, as well as the general d-dimensional case, in Markov Decision Processes (MDPs) under a memorylessness assumption on preferences. Furthermore, we show that optimal policies in this setting retain many desirable properties of their scalar-reward counterparts, while in the Constrained MDP (CMDP) setting -- another common multiobjective setting -- they do not.
2025-09-17
NeurIPS.cc/2025/Conference (spotlight)
doi.org
openreview.net
Bringing SAM to new heights: Leveraging elevation data for tree crown segmentation from drone imagery
Mélisande Teng
Arthur Ouaknine
Étienne Laliberté
Yoshua Bengio
David Rolnick
Hugo Larochelle
Information on trees at the individual level is crucial for monitoring forest ecosystems and planning forest management. Current monitoring … (voir plus)methods involve ground measurements, requiring extensive cost, time and labor. Advances in drone remote sensing and computer vision offer great potential for mapping individual trees from aerial imagery at broad-scale. Large pre-trained vision models, such as the Segment Anything Model (SAM), represent a particularly compelling choice given limited labeled data. In this work, we compare methods leveraging SAM for the task of automatic tree crown instance segmentation in high resolution drone imagery in three use cases: 1) boreal plantations, 2) temperate forests and 3) tropical forests. We also study the integration of elevation data into models, in the form of Digital Surface Model (DSM) information, which can readily be obtained at no additional cost from RGB drone imagery. We present BalSAM, a model leveraging SAM and DSM information, which shows potential over other methods, particularly in the context of plantations. We find that methods using SAM out-of-the-box do not outperform a custom Mask R-CNN, even with well-designed prompts. However, efficiently tuning SAM end-to-end and integrating DSM information are both promising avenues for tree crown instance segmentation models.
2025-09-17
NeurIPS.cc/2025/Conference (poster)
doi.org
openreview.net