Publications

Normalizing Flow Ensembles for Rich Aleatoric and Epistemic Uncertainty Modeling
Lucas Berry
David Meger
2023-02-02
ArXiv (preprint)
doi.org
arxiv.org
A Survey on Compositional Generalization in Applications
Baihan Lin
Djallel Bouneffouf
Irina Rish
2023-02-02
ArXiv (preprint)
doi.org
arxiv.org
Broken Neural Scaling Laws
Ethan Caballero
Kshitij Gupta
Irina Rish
David Scott Krueger
We present a smoothly broken power law functional form (that we refer to as a Broken Neural Scaling Law (BNSL)) that accurately models&extra… (see more)polates the scaling behaviors of deep neural networks (i.e. how the evaluation metric of interest varies as amount of compute used for training (or inference), number of model parameters, training dataset size, model input size, number of training steps, or upstream performance varies) for various architectures&for each of various tasks within a large&diverse set of upstream&downstream tasks, in zero-shot, prompted,&finetuned settings. This set includes large-scale vision, language, audio, video, diffusion, generative modeling, multimodal learning, contrastive learning, AI alignment, AI capabilities, robotics, out-of-distribution (OOD) generalization, continual learning, transfer learning, uncertainty estimation / calibration, OOD detection, adversarial robustness, distillation, sparsity, retrieval, quantization, pruning, fairness, molecules, computer programming/coding, math word problems,"emergent phase transitions", arithmetic, supervised learning, unsupervised/self-supervised learning,&reinforcement learning (single agent&multi-agent). When compared to other functional forms for neural scaling, this functional form yields extrapolations of scaling behavior that are considerably more accurate on this set. Moreover, this functional form accurately models&extrapolates scaling behavior that other functional forms are incapable of expressing such as the nonmonotonic transitions present in the scaling behavior of phenomena such as double descent&the delayed, sharp inflection points present in the scaling behavior of tasks such as arithmetic. Lastly, we use this functional form to glean insights about the limit of the predictability of scaling behavior. Code is available at https://github.com/ethancaballero/broken_neural_scaling_laws
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
Critic Sequential Monte Carlo
Vasileios Lioutas
Jonathan Wilder Lavington
Justice Sefas
Matthew Niedoba
Yunpeng Liu
Berend Zwartsenberg
Setareh Dabiri
Frank Wood
Adam Ścibior
We introduce CriticSMC, a new algorithm for planning as inference built from a composition of sequential Monte Carlo with learned Soft-Q fun… (see more)ction heuristic factors. These heuristic factors, obtained from parametric approximations of the marginal likelihood ahead, more effectively guide SMC towards the desired target distribution, which is particularly helpful for planning in environments with hard constraints placed sparsely in time. Compared with previous work, we modify the placement of such heuristic factors, which allows us to cheaply propose and evaluate large numbers of putative action particles, greatly increasing inference and planning efficiency. CriticSMC is compatible with informative priors, whose density function need not be known, and can be used as a model-free control algorithm. Our experiments on collision avoidance in a high-dimensional simulated driving task show that CriticSMC significantly reduces collision rates at a low computational cost while maintaining realism and diversity of driving behaviors across vehicles and environment scenarios.
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
Disentanglement of Correlated Factors via Hausdorff Factorized Support
Karsten Roth
Mark Ibrahim
Zeynep Akata
Pascal Vincent
Diane Bouchacourt
A grand goal in deep learning research is to learn representations capable of generalizing across distribution shifts. Disentanglement is on… (see more)e promising direction aimed at aligning a model's representation with the underlying factors generating the data (e.g. color or background). Existing disentanglement methods, however, rely on an often unrealistic assumption: that factors are statistically independent. In reality, factors (like object color and shape) are correlated. To address this limitation, we consider the use of a relaxed disentanglement criterion -- the Hausdorff Factorized Support (HFS) criterion -- that encourages only pairwise factorized \emph{support}, rather than a factorial distribution, by minimizing a Hausdorff distance. This allows for arbitrary distributions of the factors over their support, including correlations between them. We show that the use of HFS consistently facilitates disentanglement and recovery of ground-truth factors across a variety of correlation settings and benchmarks, even under severe training correlations and correlation shifts, with in parts over
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
Yang Zhang
Huiyu Cai
Chence Shi
Bozitao Zhong
Jian Tang
In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work foc… (see more)uses on blind flexible self-docking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inaccurate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency during inference and promising performance. These methods usually either adopt a two-stage approach by first predicting the distances between proteins and ligands and then generating the final coordinates based on the predicted distances, or directly predicting the global roto-translation of ligands. In this paper, we take a different route. Inspired by the resounding success of AlphaFold2 for protein structure prediction, we propose E3Bind, an end-to-end equivariant network that iteratively updates the ligand pose. E3Bind models the protein-ligand interaction through careful consideration of the geometric constraints in docking and the local context of the binding site. Experiments on standard benchmark datasets demonstrate the superior performance of our end-to-end trainable model compared to traditional and recently-proposed deep learning methods.
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
Fooling SHAP with Stealthily Biased Sampling
gabriel laberge
Ulrich Aivodji
Satoshi Hara
Mario Marchand
Foutse Khomh
SHAP explanations aim at identifying which features contribute the most to the difference in model prediction at a specific input versus a … (see more)background distribution. Recent studies have shown that they can be manipulated by malicious adversaries to produce arbitrary desired explanations. However, existing attacks focus solely on altering the black-box model itself. In this paper, we propose a complementary family of attacks that leave the model intact and manipulate SHAP explanations using stealthily biased sampling of the data points used to approximate expectations w.r.t the background distribution. In the context of fairness audit, we show that our attack can reduce the importance of a sensitive feature when explaining the difference in outcomes between groups, while remaining undetected. These results highlight the manipulability of SHAP explanations and encourage auditors to treat post-hoc explanations with skepticism.
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
Game theoretical analysis of Kidney Exchange Programs
Margarida Carvalho
Andrea Lodi
2023-02-01
European Journal of Operational Research (published)
doi.org
arxiv.org
A General Framework For Proving The Equivariant Strong Lottery Ticket Hypothesis
Damien Ferbach
Christos Tsirigotis
Gauthier Gidel
Avishek Joey Bose
Joey Bose
The Strong Lottery Ticket Hypothesis (SLTH) stipulates the existence of a subnetwork within a sufficiently overparameterized (dense) neural … (see more)network that -- when initialized randomly and without any training -- achieves the accuracy of a fully trained target network. Recent works by Da Cunha et. al 2022; Burkholz 2022 demonstrate that the SLTH can be extended to translation equivariant networks -- i.e. CNNs -- with the same level of overparametrization as needed for the SLTs in dense networks. However, modern neural networks are capable of incorporating more than just translation symmetry, and developing general equivariant architectures such as rotation and permutation has been a powerful design principle. In this paper, we generalize the SLTH to functions that preserve the action of the group
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
Generative Augmented Flow Networks
Ling Pan
Dinghuai Zhang
Aaron Courville
Longbo Huang
Yoshua Bengio
The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the prob… (see more)ability of generating an object is proportional to a given reward function. Its effectiveness has been shown in discovering high-quality and diverse solutions, compared to reward-maximizing reinforcement learning-based methods. Nonetheless, GFlowNets only learn from rewards of the terminal states, which can limit its applicability. Indeed, intermediate rewards play a critical role in learning, for example from intrinsic motivation to provide intermediate feedback even in particularly challenging sparse reward tasks. Inspired by this, we propose Generative Augmented Flow Networks (GAFlowNets), a novel learning framework to incorporate intermediate rewards into GFlowNets. We specify intermediate rewards by intrinsic motivation to tackle the exploration problem in sparse reward environments. GAFlowNets can leverage edge-based and state-based intrinsic rewards in a joint way to improve exploration. Based on extensive experiments on the GridWorld task, we demonstrate the effectiveness and efficiency of GAFlowNet in terms of convergence, performance, and diversity of solutions. We further show that GAFlowNet is scalable to a more complex and large-scale molecule generation domain, where it achieves consistent and significant performance improvement.
2023-02-01
ICLR.cc/2023/Conference (notable)
doi.org
openreview.net
GFlowNets and variational inference
Nikolay Malkin
Salem Lahlou
Tristan Deleu
Xu Ji
Edward J Hu
Katie E Everett
Dinghuai Zhang
Yoshua Bengio
This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically us… (see more)ed to model distributions over continuous spaces, and generative flow networks (GFlowNets), which have been used for distributions over discrete structures such as graphs. We demonstrate that, in certain cases, VI algorithms are equivalent to special cases of GFlowNets in the sense of equality of expected gradients of their learning objectives. We then point out the differences between the two families and show how these differences emerge experimentally. Notably, GFlowNets, which borrow ideas from reinforcement learning, are more amenable than VI to off-policy training without the cost of high gradient variance induced by importance sampling. We argue that this property of GFlowNets can provide advantages for capturing diversity in multimodal target distributions.
2023-02-01
ICLR.cc/2023/Conference (poster)
doi.org
openreview.net
How gradient estimator variance and bias impact learning in neural networks
Arna Ghosh
Yuhan Helena Liu
Guillaume Lajoie
Konrad Paul Kording
Blake Richards
There is growing interest in understanding how real brains may approximate gradients and how gradients can be used to train neuromorphic chi… (see more)ps. However, neither real brains nor neuromorphic chips can perfectly follow the loss gradient, so parameter updates would necessarily use gradient estimators that have some variance and/or bias. Therefore, there is a need to understand better how variance and bias in gradient estimators impact learning dependent on network and task properties. Here, we show that variance and bias can impair learning on the training data, but some degree of variance and bias in a gradient estimator can be beneficial for generalization. We find that the ideal amount of variance and bias in a gradient estimator are dependent on several properties of the network and task: the size and activity sparsity of the network, the norm of the gradient, and the curvature of the loss landscape. As such, whether considering biologically-plausible learning algorithms or algorithms for training neuromorphic chips, researchers can analyze these properties to determine whether their approximation to gradient descent will be effective for learning given their network and task properties.
2023-02-01
ICLR.cc/2023/Conference (poster)
openreview.net
openreview.net