Publications

Expecting The Unexpected: Towards Broad Out-Of-Distribution Detection
Charles Guille-escuret
Pierre-Andre Noel
Ioannis Mitliagkas
David Vázquez
Joao Monteiro
Improving the reliability of deployed machine learning systems often involves developing methods to detect out-of-distribution (OOD) inputs.… (voir plus) However, existing research often narrowly focuses on samples from classes that are absent from the training set, neglecting other types of plausible distribution shifts. This limitation reduces the applicability of these methods in real-world scenarios, where systems encounter a wide variety of anomalous inputs. In this study, we categorize five distinct types of distribution shifts and critically evaluate the performance of recent OOD detection methods on each of them. We publicly release our benchmark under the name BROAD (Benchmarking Resilience Over Anomaly Diversity). Our findings reveal that while these methods excel in detecting unknown classes, their performance is inconsistent when encountering other types of distribution shifts. In other words, they only reliably detect unexpected inputs that they have been specifically designed to expect. As a first step toward broad OOD detection, we learn a generative model of existing detection scores with a Gaussian mixture. By doing so, we present an ensemble approach that offers a more consistent and comprehensive solution for broad OOD detection, demonstrating superior performance compared to existing methods. Our code to download BROAD and reproduce our experiments is publicly available.
2024-12-10
Conference on Neural Information Processing Systems (Accept (Poster))
doi.org
openreview.net
A Foundation Model for Zero-shot Logical Query Reasoning
Mikhail Galkin
Jincheng Zhou
Bruno Ribeiro
Jian Tang
Zhaocheng Zhu
Complex logical query answering (CLQA) in knowledge graphs (KGs) goes beyond simple KG completion and aims at answering compositional querie… (voir plus)s comprised of multiple projections and logical operations. Existing CLQA methods that learn parameters bound to certain entity or relation vocabularies can only be applied to the graph they are trained on which requires substantial training time before being deployed on a new graph. Here we present UltraQuery, the first foundation model for inductive reasoning that can zero-shot answer logical queries on any KG. The core idea of UltraQuery is to derive both projections and logical operations as vocabulary-independent functions which generalize to new entities and relations in any KG. With the projection operation initialized from a pre-trained inductive KG reasoning model, UltraQuery can solve CLQA on any KG after finetuning on a single dataset. Experimenting on 23 datasets, UltraQuery in the zero-shot inference mode shows competitive or better query answering performance than best available baselines and sets a new state of the art on 15 of them.
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
GenRL: Multimodal-foundation world models for generalization in embodied agents
Pietro Mazzaglia
Tim Verbelen
Bart Dhoedt
Aaron Courville
Sai Rajeswar
Learning generalist embodied agents, able to solve multitudes of tasks in different domains is a long-standing problem. Reinforcement learni… (voir plus)ng (RL) is hard to scale up as it requires a complex reward design for each task. In contrast, language can specify tasks in a more natural way. Current foundation vision-language models (VLMs) generally require fine-tuning or other adaptations to be adopted in embodied contexts, due to the significant domain gap. However, the lack of multimodal data in such domains represents an obstacle to developing foundation models for embodied applications. In this work, we overcome these problems by presenting multimodal-foundation world models, able to connect and align the representation of foundation VLMs with the latent space of generative world models for RL, without any language annotations. The resulting agent learning framework, GenRL, allows one to specify tasks through vision and/or language prompts, ground them in the embodied domain's dynamics, and learn the corresponding behaviors in imagination. As assessed through large-scale multi-task benchmarking in locomotion and manipulation domains, GenRL enables multi-task generalization from language and visual prompts. Furthermore, by introducing a data-free policy learning strategy, our approach lays the groundwork for foundational policy learning using generative world models. Website, code and data: https://mazpie.github.io/genrl/
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
Harnessing small projectors and multiple views for efficient vision pretraining
Arna Ghosh
Kumar Krishna Agrawal
Shagun Sodhani
Adam M. Oberman
Blake A. Richards
Recent progress in self-supervised (SSL) visual representation learning has led to the development of several different proposed frameworks … (voir plus)that rely on augmentations of images but use different loss functions. However, there are few theoretically grounded principles to guide practice, so practical implementation of each SSL framework requires several heuristics to achieve competitive performance. In this work, we build on recent analytical results to design practical recommendations for competitive and efficient SSL that are grounded in theory. Specifically, recent theory tells us that existing SSL frameworks are minimizing the same idealized loss, which is to learn features that best match the data similarity kernel defined by the augmentations used. We show how this idealized loss can be reformulated to a functionally equivalent loss that is more efficient to compute. We study the implicit bias of using gradient descent to minimize our reformulated loss function and find that using a stronger orthogonalization constraint with a reduced projector dimensionality should yield good representations. Furthermore, the theory tells us that approximating the reformulated loss should be improved by increasing the number of augmentations, and as such using multiple augmentations should lead to improved convergence. We empirically verify our findings on CIFAR, STL and Imagenet datasets, wherein we demonstrate an improved linear readout performance when training a ResNet-backbone using our theoretically grounded recommendations. Remarkably, we also demonstrate that by leveraging these insights, we can reduce the pretraining dataset size by up to 2
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval
Philip Fradkin
Puria Azadi Moghadam
Karush Suri
Frederik Wenkel
Ali Bashashati
Maciej Sypetkowski
Dominique Beaini
Predicting molecular impact on cellular function is a core challenge in therapeutic design. Phenomic experiments, designed to capture cellul… (voir plus)ar morphology, utilize microscopy based techniques and demonstrate a high throughput solution for uncovering molecular impact on the cell. In this work, we learn a joint latent space between molecular structures and microscopy phenomic experiments, aligning paired samples with contrastive learning. Specifically, we study the problem ofContrastive PhenoMolecular Retrieval, which consists of zero-shot molecular structure identification conditioned on phenomic experiments. We assess challenges in multi-modal learning of phenomics and molecular modalities such as experimental batch effect, inactive molecule perturbations, and encoding perturbation concentration. We demonstrate improved multi-modal learner retrieval through (1) a uni-modal pre-trained phenomics model, (2) a novel inter sample similarity aware loss, and (3) models conditioned on a representation of molecular concentration. Following this recipe, we propose MolPhenix, a molecular phenomics model. MolPhenix leverages a pre-trained phenomics model to demonstrate significant performance gains across perturbation concentrations, molecular scaffolds, and activity thresholds. In particular, we demonstrate an 8.1x improvement in zero shot molecular retrieval of active molecules over the previous state-of-the-art, reaching 77.33% in top-1% accuracy. These results open the door for machine learning to be applied in virtual phenomics screening, which can significantly benefit drug discovery applications.
2024-12-10
Advances in Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
On Improved Conditioning Mechanisms and Pre-training Strategies for Diffusion Models
Tariq Berrada
Pietro Astolfi
Melissa Hall
Reyhane Askari-Hemmat
Yohann Benchetrit
Marton Havasi
Matthew Muckley
Karteek Alahari
Adriana Romero-Soriano
Jakob Verbeek
Michal Drozdzal
Large-scale training of latent diffusion models (LDMs) has enabled unprecedented quality in image generation. However, the key components of… (voir plus) the best performing LDM training recipes are oftentimes not available to the research community, preventing apple-to-apple comparisons and hindering the validation of progress in the field. In this work, we perform an in-depth study of LDM training recipes focusing on the performance of models and their training efficiency. To ensure apple-to-apple comparisons, we re-implement five previously published models with their corresponding recipes. Through our study, we explore the effects of (i)~the mechanisms used to condition the generative model on semantic information (e.g., text prompt) and control metadata (e.g., crop size, random flip flag, etc.) on the model performance, and (ii)~the transfer of the representations learned on smaller and lower-resolution datasets to larger ones on the training efficiency and model performance. We then propose a novel conditioning mechanism that disentangles semantic and control metadata conditionings and sets a new state-of-the-art in class-conditional generation on the ImageNet-1k dataset -- with FID improvements of 7% on 256 and 8% on 512 resolutions -- as well as text-to-image generation on the CC12M dataset -- with FID improvements of 8% on 256 and 23% on 512 resolution.
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
Improving Deep Reinforcement Learning by Reducing the Chain Effect of Value and Policy Churn
Hongyao Tang
Glen Berseth
Deep neural networks provide Reinforcement Learning (RL) powerful function approximators to address large-scale decision-making problems. Ho… (voir plus)wever, these approximators introduce challenges due to the non-stationary nature of RL training. One source of the challenges in RL is that output predictions can churn, leading to uncontrolled changes after each batch update for states not included in the batch. Although such a churn phenomenon exists in each step of network training, how churn occurs and impacts RL remains under-explored. In this work, we start by characterizing churn in a view of Generalized Policy Iteration with function approximation, and we discover a chain effect of churn that leads to a cycle where the churns in value estimation and policy improvement compound and bias the learning dynamics throughout the iteration. Further, we concretize the study and focus on the learning issues caused by the chain effect in different settings, including greedy action deviation in value-based methods, trust region violation in proximal policy optimization, and dual bias of policy value in actor-critic methods. We then propose a method to reduce the chain effect across different settings, called Churn Approximated ReductIoN (CHAIN), which can be easily plugged into most existing DRL algorithms. Our experiments demonstrate the effectiveness of our method in both reducing churn and improving learning performance across online and offline, value-based and policy-based RL settings, as well as a scaling setting.
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
Learning Action and Reasoning-Centric Image Editing from Videos and Simulations
Benno Krojer
Dheeraj Vattikonda
Luis Lara
Varun Jampani
Eva Portelance
Christopher Pal
Siva Reddy
2024-12-10
Neural Information Processing Systems (Accept (Spotlight))
doi.org
arxiv.org
Listenable Maps for Zero-Shot Audio Classifiers
Francesco Paissan
Luca Della Libera
Mirco Ravanelli
Cem Subakan
Interpreting the decisions of deep learning models, including audio classifiers, is crucial for ensuring the transparency and trustworthines… (voir plus)s of this technology. In this paper, we introduce LMAC-ZS (Listenable Maps for Audio Classifiers in the Zero-Shot context), which, to the best of our knowledge, is the first decoder-based post-hoc interpretation method for explaining the decisions of zero-shot audio classifiers. The proposed method utilizes a novel loss function that maximizes the faithfulness to the original similarity between a given text-and-audio pair. We provide an extensive evaluation using the Contrastive Language-Audio Pretraining (CLAP) model to showcase that our interpreter remains faithful to the decisions in a zero-shot classification context. Moreover, we qualitatively show that our method produces meaningful explanations that correlate well with different text prompts.
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
Do LLMs Build World Representations? Probing Through the Lens of State Abstraction
Zichao Li
Yanshuai Cao
Jackie C.K. Cheung
2024-12-10
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net
LogiCity: Advancing Neuro-Symbolic AI with Abstract Urban Simulation
Bowen Li
Zhaoyu Li
Qiwei Du
Jinqi Luo
Wenshan Wang
Yaqi Xie
Simon Stepputtis
Chen Wang
Katia P. Sycara
Pradeep Kumar Ravikumar
Alexander G. Gray
Xujie Si
Sebastian Scherer
Recent years have witnessed the rapid development of Neuro-Symbolic (NeSy) AI systems, which integrate symbolic reasoning into deep neural n… (voir plus)etworks. However, most of the existing benchmarks for NeSy AI fail to provide long-horizon reasoning tasks with complex multi-agent interactions. Furthermore, they are usually constrained by fixed and simplistic logical rules over limited entities, making them far from real-world complexities. To address these crucial gaps, we introduce LogiCity, the first simulator based on customizable first-order logic (FOL) for an urban-like environment with multiple dynamic agents. LogiCity models diverse urban elements using semantic and spatial concepts, such as
2024-12-10
Advances in Neural Information Processing Systems (Accept (Poster))
doi.org
openreview.net
Metacognitive Capabilities of LLMs: An Exploration in Mathematical Problem Solving
Aniket Didolkar
Anirudh Goyal
Nan Rosemary Ke
Siyuan Guo
Michal Valko
Timothy Lillicrap
Danilo Rezende
Yoshua Bengio
Michael Mozer
Sanjeev Arora
Metacognitive knowledge refers to humans' intuitive knowledge of their own thinking and reasoning processes. Today's best LLMs clearly posse… (voir plus)ss some reasoning processes. The paper gives evidence that they also have metacognitive knowledge, including ability to name skills and procedures to apply given a task. We explore this primarily in context of math reasoning, developing a prompt-guided interaction procedure to get a powerful LLM to assign sensible skill labels to math questions, followed by having it perform semantic clustering to obtain coarser families of skill labels. These coarse skill labels look interpretable to humans. To validate that these skill labels are meaningful and relevant to the LLM's reasoning processes we perform the following experiments. (a) We ask GPT-4 to assign skill labels to training questions in math datasets GSM8K and MATH. (b) When using an LLM to solve the test questions, we present it with the full list of skill labels and ask it to identify the skill needed. Then it is presented with randomly selected exemplar solved questions associated with that skill label. This improves accuracy on GSM8k and MATH for several strong LLMs, including code-assisted models. The methodology presented is domain-agnostic, even though this article applies it to math problems.
2024-12-10
Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net