Publications

Course Correcting Koopman Representations
Mahan Fathi
Clement Gehring
Jonathan Pilault
David Kanaa
Pierre-Luc Bacon
Ross Goroshin
Koopman representations aim to learn features of nonlinear dynamical systems (NLDS) which lead to linear dynamics in the latent space. Theor… (see more)etically, such features can be used to simplify many problems in modeling and control of NLDS. In this work we study autoencoder formulations of this problem, and different ways they can be used to model dynamics, specifically for future state prediction over long horizons. We discover several limitations of predicting future states in the latent space and propose an inference-time mechanism, which we refer to as Periodic Reencoding, for faithfully capturing long term dynamics. We justify this method both analytically and empirically via experiments in low and high dimensional NLDS.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Cycle Consistency Driven Object Discovery
Aniket Didolkar
Anirudh Goyal
Yoshua Bengio
Developing deep learning models that effectively learn object-centric representations, akin to human cognition, remains a challenging task. … (see more)Existing approaches facilitate object discovery by representing objects as fixed-size vectors, called ``slots'' or ``object files''. While these approaches have shown promise in certain scenarios, they still exhibit certain limitations. First, they rely on architectural priors which can be unreliable and usually require meticulous engineering to identify the correct objects. Second, there has been a notable gap in investigating the practical utility of these representations in downstream tasks. To address the first limitation, we introduce a method that explicitly optimizes the constraint that each object in a scene should be associated with a distinct slot. We formalize this constraint by introducing consistency objectives which are cyclic in nature. By integrating these consistency objectives into various existing slot-based object-centric methods, we showcase substantial improvements in object-discovery performance. These enhancements consistently hold true across both synthetic and real-world scenes, underscoring the effectiveness and adaptability of the proposed approach. To tackle the second limitation, we apply the learned object-centric representations from the proposed method to two downstream reinforcement learning tasks, demonstrating considerable performance enhancements compared to conventional slot-based and monolithic representation learning methods. Our results suggest that the proposed approach not only improves object discovery, but also provides richer features for downstream tasks.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
A Data-Driven Measure of Relative Uncertainty for Misclassification Detection
Eduardo Dadalto Câmara Gomes
Marco Romanelli
Georg Pichler
Pablo Piantanida
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Decoupling regularization from the action space
Sobhan Mohammadpour
Emma Frejinger
Pierre-Luc Bacon
Regularized reinforcement learning (RL), particularly the entropy-regularized kind, has gained traction in optimal control and inverse RL. W… (see more)hile standard unregularized RL methods remain unaffected by changes in the number of actions, we show that it can severely impact their regularized counterparts. This paper demonstrates the importance of decoupling the regularizer from the action space: that is, to maintain a consistent level of regularization regardless of how many actions are involved to avoid over-regularization. Whereas the problem can be avoided by introducing a task-specific temperature parameter, it is often undesirable and cannot solve the problem when action spaces are state-dependent. In the state-dependent action context, different states with varying action spaces are regularized inconsistently. We introduce two solutions: a static temperature selection approach and a dynamic counterpart, universally applicable where this problem arises. Implementing these changes improves performance on the DeepMind control suite in static and dynamic temperature regimes and a biological design task.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Delta-AI: Local Objectives for Amortized Inference in Sparse Graphical Models
Jean-Pierre Falet
Hae Beom Lee
Nikolay Malkin
Chen Sun
Dragos Secrieru
Dinghuai Zhang
Guillaume Lajoie
Yoshua Bengio
We present a new algorithm for amortized inference in sparse probabilistic graphical models (PGMs), which we call …
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Diffusion Generative Flow Samplers: Improving Learning Signals Through Partial Trajectory Optimization
Dinghuai Zhang
Ricky T. Q. Chen
Cheng-Hao Liu
Aaron Courville
Yoshua Bengio
We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine lear… (see more)ning and statistics. We extend recent sampling-based approaches that leverage controlled stochastic processes to model approximate samples from these target densities. The main drawback of these approaches is that the training objective requires full trajectories to compute, resulting in sluggish credit assignment issues due to use of entire trajectories and a learning signal present only at the terminal time. In this work, we present Diffusion Generative Flow Samplers (DGFS), a sampling-based framework where the learning process can be tractably broken down into short partial trajectory segments, via parameterizing an additional "flow function". Our method takes inspiration from the theory developed for generative flow networks (GFlowNets), allowing us to make use of intermediate learning signals. Through various challenging experiments, we demonstrate that DGFS achieves more accurate estimates of the normalization constant than closely-related prior methods.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
On Diffusion Modeling for Anomaly Detection
Victor Livernoche
Vineet Jain
Yashar Hezaveh
Siamak Ravanbakhsh
Known for their impressive performance in generative modeling, diffusion models are attractive candidates for density-based anomaly detectio… (see more)n. This paper investigates different variations of diffusion modeling for unsupervised and semi-supervised anomaly detection. In particular, we find that Denoising Diffusion Probability Models (DDPM) are performant on anomaly detection benchmarks yet computationally expensive. By simplifying DDPM in application to anomaly detection, we are naturally led to an alternative approach called Diffusion Time Estimation (DTE). DTE estimates the distribution over diffusion time for a given input and uses the mode or mean of this distribution as the anomaly score. We derive an analytical form for this density and leverage a deep neural network to improve inference efficiency. Through empirical evaluations on the ADBench benchmark, we demonstrate that all diffusion-based anomaly detection methods perform competitively for both semi-supervised and unsupervised settings. Notably, DTE achieves orders of magnitude faster inference time than DDPM, while outperforming it on this benchmark. These results establish diffusion-based anomaly detection as a scalable alternative to traditional methods and recent deep-learning techniques for standard unsupervised and semi-supervised anomaly detection settings.
2024-01-15
ICLR.cc/2024/Conference (spotlight)
doi.org
openreview.net
Efficient Dynamics Modeling in Interactive Environments with Koopman Theory
Arnab Kumar Mondal
Siba Smarak Panigrahi
Sai Rajeswar
Kaleem Siddiqi
Siamak Ravanbakhsh
The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could adva… (see more)nce Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons. We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step. Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Empirical Analysis of Model Selection for Heterogeneous Causal Effect Estimation
Divyat Mahajan
Ioannis Mitliagkas
Brady Neal
Vasilis Syrgkanis
2024-01-15
ICLR.cc/2024/Conference (spotlight)
openreview.net
openreview.net
Ensemble Distillation for Unsupervised Constituency Parsing
Behzad Shayegh
Yanshuai Cao
Xiaodan Zhu
Jackie CK Cheung
Lili Mou
2024-01-15
ICLR.cc/2024/Conference (poster)
openreview.net
openreview.net
Evaluating Representation Learning on the Protein Structure Universe
Arian R. Jamasb
Alex Morehead
Chaitanya K. Joshi
Zuobai Zhang
Kieran Didi
Simon Mathis
Charles Harris
Jian Tang
Jianlin Cheng
Pietro Lio
Tom L. Blundell
We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural … (see more)Networks. We consider large-scale pre-training and downstream tasks on both experimental and predicted structures to enable the systematic evaluation of the quality of the learned structural representation and their usefulness in capturing functional relationships for downstream tasks. We find that: (1) large-scale pretraining on AlphaFold structures and auxiliary tasks consistently improve the performance of both rotation-invariant and equivariant GNNs, and (2) more expressive equivariant GNNs benefit from pretraining to a greater extent compared to invariant models. We aim to establish a common ground for the machine learning and computational biology communities to rigorously compare and advance protein structure representation learning. Our open-source codebase reduces the barrier to entry for working with large protein structure datasets by providing: (1) storage-efficient dataloaders for large-scale structural databases including AlphaFoldDB and ESM Atlas, as well as (2) utilities for constructing new tasks from the entire PDB. ProteinWorkshop is available at: github.com/a-r-j/ProteinWorkshop.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Expected Flow Networks in Stochastic Environments and Two-Player Zero-Sum Games
Marco Jiralerspong
Bilun Sun
Danilo Vucetic
Tianyu Zhang
Yoshua Bengio
Gauthier Gidel
Nikolay Malkin
Generative flow networks (GFlowNets) are sequential sampling models trained to match a given distribution. GFlowNets have been successfully … (see more)applied to various structured object generation tasks, sampling a diverse set of high-reward objects quickly. We propose expected flow networks (EFlowNets), which extend GFlowNets to stochastic environments. We show that EFlowNets outperform other GFlowNet formulations in stochastic tasks such as protein design. We then extend the concept of EFlowNets to adversarial environments, proposing adversarial flow networks (AFlowNets) for two-player zero-sum games. We show that AFlowNets learn to find above 80% of optimal moves in Connect-4 via self-play and outperform AlphaZero in tournaments.
2024-01-15
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net