OpenRaiser/Intern-Atlas huggingface dataset:
Causal Transformer for Estimating Counterfactual Outcomes
Venue: Conference ICML 2022
Year: 2022

Estimating counterfactual outcomes over time from observational data is relevant for many applications (e.g., personalized medicine). Yet, state-of-the-art methods build upon simple long short-term memory (LSTM) networks, thus rendering inferences for complex, long-range dependencies challenging. In this paper, we develop a novel Causal Transformer for estimating counterfactual outcomes over time. Our model is specifically designed to capture complex, long-range dependencies among time-varying confounders. For this, we combine three transformer subnetworks with separate inputs for time-varying covariates, previous treatments, and previous outcomes into a joint network with in-between cross-attentions. We further develop a custom, end-to-end training procedure for our Causal Transformer. Specifically, we propose a novel counterfactual domain confusion loss to address confounding bias: it aims to learn adversarial balanced representations, so that they are predictive of the next outcome but non-predictive of the current treatment assignment. We evaluate our Causal Transformer based on synthetic and real-world datasets, where it achieves superior performance over current baselines. To the best of our knowledge, this is the first work proposing transformer-based architecture for estimating counterfactual outcomes from longitudinal data.
Steerable 3D Spherical Neurons
Venue: Conference ICML 2022
Year: 2022

Emerging from low-level vision theory, steerable filters found their counterpart in prior work on steerable convolutional neural networks equivariant to rigid transformations. In our work, we propose a steerable feed-forward learning-based approach that consists of neurons with spherical decision surfaces and operates on point clouds. Such spherical neurons are obtained by conformal embedding of Euclidean space and have recently been revisited in the context of learning representations of point sets. Focusing on 3D geometry, we exploit the isometry property of spherical neurons and derive a 3D steerability constraint. After training spherical neurons to classify point clouds in a canonical orientation, we use a tetrahedron basis to quadruplicate the neurons and construct rotation-equivariant spherical filter banks. We then apply the derived constraint to interpolate the filter bank outputs and, thus, obtain a rotation-invariant network. Finally, we use a synthetic point set and real-world 3D skeleton data to verify our theoretical findings. The code is available at https://github.com/pavlo-melnyk/steerable-3d-neurons.
Transformers are Meta-Reinforcement Learners
Venue: Conference ICML 2022
Year: 2022

The transformer architecture and variants presented remarkable success across many machine learning tasks in recent years. This success is intrinsically related to the capability of handling long sequences and the presence of context-dependent weights from the attention mechanism. We argue that these capabilities suit the central role of a Meta-Reinforcement Learning algorithm. Indeed, a meta-RL agent needs to infer the task from a sequence of trajectories. Furthermore, it requires a fast adaptation strategy to adapt its policy for a new task -- which can be achieved using the self-attention mechanism. In this work, we present TrMRL (Transformers for Meta-Reinforcement Learning), a meta-RL agent that mimics the memory reinstatement mechanism using the transformer architecture. It associates the recent past of working memories to build an episodic memory recursively through the transformer layers. We show that the self-attention computes a consensus representation that minimizes the Bayes Risk at each layer and provides meaningful features to compute the best actions. We conducted experiments in high-dimensional continuous control environments for locomotion and dexterous manipulation. Results show that TrMRL presents comparable or superior asymptotic performance, sample efficiency, and out-of-distribution generalization compared to the baselines in these environments.
ButterflyFlow: Building Invertible Layers with Butterfly Matrices
Venue: Conference ICML 2022
Year: 2022

Normalizing flows model complex probability distributions using maps obtained by composing invertible layers. Special linear layers such as masked and 1x1 convolutions play a key role in existing architectures because they increase expressive power while having tractable Jacobians and inverses. We propose a new family of invertible linear layers based on butterfly layers, which are known to theoretically capture complex linear structures including permutations and periodicity, yet can be inverted efficiently. This representational power is a key advantage of our approach, as such structures are common in many real-world datasets. Based on our invertible butterfly layers, we construct a new class of normalizing flow models called ButterflyFlow. Empirically, we demonstrate that ButterflyFlows not only achieve strong density estimation results on natural images such as MNIST, CIFAR-10, and ImageNet 32x32, but also obtain significantly better log-likelihoods on structured datasets such as galaxy images and MIMIC-III patient cohorts -- all while being more efficient in terms of memory and computation than relevant baselines.
Equivariant Quantum Graph Circuits
Venue: Conference ICML 2022
Year: 2022

We investigate quantum circuits for graph representation learning, and propose equivariant quantum graph circuits (EQGCs), as a class of parameterized quantum circuits with strong relational inductive bias for learning over graph-structured data. Conceptually, EQGCs serve as a unifying framework for quantum graph representation learning, allowing us to define several interesting subclasses which subsume existing proposals. In terms of the representation power, we prove that the studied subclasses of EQGCs are universal approximators for functions over the bounded graph domain. This theoretical perspective on quantum graph machine learning methods opens many directions for further work, and could lead to models with capabilities beyond those of classical approaches. We empirically verify the expressive power of EQGCs through a dedicated experiment on synthetic data, and additionally observe that the performance of EQGCs scales well with the depth of the model and does not suffer from barren plateu issues.
Minimizing Control for Credit Assignment with Strong Feedback
Venue: Conference ICML 2022
Year: 2022

The success of deep learning ignited interest in whether the brain learns hierarchical representations using gradient-based learning. However, current biologically plausible methods for gradient-based credit assignment in deep neural networks need infinitesimally small feedback signals, which is problematic in biologically realistic noisy environments and at odds with experimental evidence in neuroscience showing that top-down feedback can significantly influence neural activity. Building upon deep feedback control (DFC), a recently proposed credit assignment method, we combine strong feedback influences on neural activity with gradient-based learning and show that this naturally leads to a novel view on neural network optimization. Instead of gradually changing the network weights towards configurations with low output loss, weight updates gradually minimize the amount of feedback required from a controller that drives the network to the supervised output label. Moreover, we show that the use of strong feedback in DFC allows learning forward and feedback connections simultaneously, using learning rules fully local in space and time. We complement our theoretical results with experiments on standard computer-vision benchmarks, showing competitive performance to backpropagation as well as robustness to noise. Overall, our work presents a fundamentally novel view of learning as control minimization, while sidestepping biologically unrealistic assumptions.
A Dynamical System Perspective for Lipschitz Neural Networks
Venue: Conference ICML 2022
Year: 2022

The Lipschitz constant of neural networks has been established as a key quantity to enforce the robustness to adversarial examples. In this paper, we tackle the problem of building $1$-Lipschitz Neural Networks. By studying Residual Networks from a continuous time dynamical system perspective, we provide a generic method to build $1$-Lipschitz Neural Networks and show that some previous approaches are special cases of this framework. Then, we extend this reasoning and show that ResNet flows derived from convex potentials define $1$-Lipschitz transformations, that lead us to define the {\em Convex Potential Layer} (CPL). A comprehensive set of experiments on several datasets demonstrates the scalability of our architecture and the benefits as an $\ell_2$-provable defense against adversarial examples.
Interpretable and Generalizable Graph Learning via Stochastic Attention Mechanism
Venue: Conference ICML 2022
Year: 2022

Interpretable graph learning is in need as many scientific applications depend on learning models to collect insights from graph-structured data. Previous works mostly focused on using post-hoc approaches to interpret pre-trained models (graph neural networks in particular). They argue against inherently interpretable models because the good interpretability of these models is often at the cost of their prediction accuracy. However, those post-hoc methods often fail to provide stable interpretation and may extract features that are spuriously correlated with the task. In this work, we address these issues by proposing Graph Stochastic Attention (GSAT). Derived from the information bottleneck principle, GSAT injects stochasticity to the attention weights to block the information from task-irrelevant graph components while learning stochasticity-reduced attention to select task-relevant subgraphs for interpretation. The selected subgraphs provably do not contain patterns that are spuriously correlated with the task under some assumptions. Extensive experiments on eight datasets show that GSAT outperforms the state-of-the-art methods by up to 20%$\uparrow$ in interpretation AUC and 5%$\uparrow$ in prediction accuracy. Our code is available at https://github.com/Graph-COM/GSAT.
Modeling Structure with Undirected Neural Networks
Venue: Conference ICML 2022
Year: 2022

Neural networks are powerful function estimators, leading to their status as a paradigm of choice for modeling structured data. However, unlike other structured representations that emphasize the modularity of the problem -- e.g., factor graphs -- neural networks are usually monolithic mappings from inputs to outputs, with a fixed computation order. This limitation prevents them from capturing different directions of computation and interaction between the modeled variables. In this paper, we combine the representational strengths of factor graphs and of neural networks, proposing undirected neural networks (UNNs): a flexible framework for specifying computations that can be performed in any order. For particular choices, our proposed models subsume and extend many existing architectures: feed-forward, recurrent, self-attention networks, auto-encoders, and networks with implicit layers. We demonstrate the effectiveness of undirected neural architectures, both unstructured and structured, on a range of tasks: tree-constrained dependency parsing, convolutional image classification, and sequence completion with attention. By varying the computation order, we show how a single UNN can be used both as a classifier and a prototype generator, and how it can fill in missing parts of an input sequence, making them a promising field for further research.
Universal Hopfield Networks: A General Framework for Single-Shot Associative Memory Models
Venue: Conference ICML 2022
Year: 2022

A large number of neural network models of associative memory have been proposed in the literature. These include the classical Hopfield networks (HNs), sparse distributed memories (SDMs), and more recently the modern continuous Hopfield networks (MCHNs), which possesses close links with self-attention in machine learning. In this paper, we propose a general framework for understanding the operation of such memory networks as a sequence of three operations: similarity, separation, and projection. We derive all these memory models as instances of our general framework with differing similarity and separation functions. We extend the mathematical framework of Krotov et al (2020) to express general associative memory models using neural network dynamics with only second-order interactions between neurons, and derive a general energy function that is a Lyapunov function of the dynamics. Finally, using our framework, we empirically investigate the capacity of using different similarity functions for these associative memory models, beyond the dot product similarity measure, and demonstrate empirically that Euclidean or Manhattan distance similarity metrics perform substantially better in practice on many tasks, enabling a more robust retrieval and higher memory capacity than existing models.
Learning Stochastic Shortest Path with Linear Function Approximation
Venue: Conference ICML 2022
Year: 2022

We study the stochastic shortest path (SSP) problem in reinforcement learning with linear function approximation, where the transition kernel is represented as a linear mixture of unknown models. We call this class of SSP problems as linear mixture SSPs. We propose a novel algorithm with Hoeffding-type confidence sets for learning the linear mixture SSP, which can attain an $\tilde{\mathcal{O}}(d B_{\star}^{1.5}\sqrt{K/c_{\min}})$ regret. Here $K$ is the number of episodes, $d$ is the dimension of the feature mapping in the mixture model, $B_{\star}$ bounds the expected cumulative cost of the optimal policy, and $c_{\min}>0$ is the lower bound of the cost function. Our algorithm also applies to the case when $c_{\min} = 0$, and an $\tilde{\mathcal{O}}(K^{2/3})$ regret is guaranteed. To the best of our knowledge, this is the first algorithm with a sublinear regret guarantee for learning linear mixture SSP. Moreover, we design a refined Bernstein-type confidence set and propose an improved algorithm, which provably achieves an $\tilde{\mathcal{O}}(d B_{\star}\sqrt{K/c_{\min}})$ regret. In complement to the regret upper bounds, we also prove a lower bound of $Ω(dB_{\star} \sqrt{K})$. Hence, our improved algorithm matches the lower bound up to a $1/\sqrt{c_{\min}}$ factor and poly-logarithmic factors, achieving a near-optimal regret guarantee.
Prioritized Training on Points that are Learnable, Worth Learning, and not yet Learnt
Venue: Conference ICML 2022
Year: 2022

Training on web-scale data can take months. But most computation and time is wasted on redundant and noisy points that are already learnt or not learnable. To accelerate training, we introduce Reducible Holdout Loss Selection (RHO-LOSS), a simple but principled technique which selects approximately those points for training that most reduce the model's generalization loss. As a result, RHO-LOSS mitigates the weaknesses of existing data selection methods: techniques from the optimization literature typically select 'hard' (e.g. high loss) points, but such points are often noisy (not learnable) or less task-relevant. Conversely, curriculum learning prioritizes 'easy' points, but such points need not be trained on once learned. In contrast, RHO-LOSS selects points that are learnable, worth learning, and not yet learnt. RHO-LOSS trains in far fewer steps than prior art, improves accuracy, and speeds up training on a wide range of datasets, hyperparameters, and architectures (MLPs, CNNs, and BERT). On the large web-scraped image dataset Clothing-1M, RHO-LOSS trains in 18x fewer steps and reaches 2% higher final accuracy than uniform data shuffling.
POEM: Out-of-Distribution Detection with Posterior Sampling
Venue: Conference ICML 2022
Year: 2022

Out-of-distribution (OOD) detection is indispensable for machine learning models deployed in the open world. Recently, the use of an auxiliary outlier dataset during training (also known as outlier exposure) has shown promising performance. As the sample space for potential OOD data can be prohibitively large, sampling informative outliers is essential. In this work, we propose a novel posterior sampling-based outlier mining framework, POEM, which facilitates efficient use of outlier data and promotes learning a compact decision boundary between ID and OOD data for improved detection. We show that POEM establishes state-of-the-art performance on common benchmarks. Compared to the current best method that uses a greedy sampling strategy, POEM improves the relative performance by 42.0% and 24.2% (FPR95) on CIFAR-10 and CIFAR-100, respectively. We further provide theoretical insights on the effectiveness of POEM for OOD detection.
Wide Neural Networks Forget Less Catastrophically
Venue: Conference ICML 2022
Year: 2022

A primary focus area in continual learning research is alleviating the "catastrophic forgetting" problem in neural networks by designing new algorithms that are more robust to the distribution shifts. While the recent progress in continual learning literature is encouraging, our understanding of what properties of neural networks contribute to catastrophic forgetting is still limited. To address this, instead of focusing on continual learning algorithms, in this work, we focus on the model itself and study the impact of "width" of the neural network architecture on catastrophic forgetting, and show that width has a surprisingly significant effect on forgetting. To explain this effect, we study the learning dynamics of the network from various perspectives such as gradient orthogonality, sparsity, and lazy training regime. We provide potential explanations that are consistent with the empirical results across different architectures and continual learning benchmarks.
Memory-Based Model Editing at Scale
Venue: Conference ICML 2022
Year: 2022

Even the largest neural networks make errors, and once-correct predictions can become invalid as the world changes. Model editors make local updates to the behavior of base (pre-trained) models to inject updated knowledge or correct undesirable behaviors. Existing model editors have shown promise, but also suffer from insufficient expressiveness: they struggle to accurately model an edit's intended scope (examples affected by the edit), leading to inaccurate predictions for test inputs loosely related to the edit, and they often fail altogether after many edits. As a higher-capacity alternative, we propose Semi-Parametric Editing with a Retrieval-Augmented Counterfactual Model (SERAC), which stores edits in an explicit memory and learns to reason over them to modulate the base model's predictions as needed. To enable more rigorous evaluation of model editors, we introduce three challenging language model editing problems based on question answering, fact-checking, and dialogue generation. We find that only SERAC achieves high performance on all three problems, consistently outperforming existing approaches to model editing by a significant margin. Code, data, and additional project information will be made available at https://sites.google.com/view/serac-editing.
Feature and Parameter Selection in Stochastic Linear Bandits
Venue: Conference ICML 2022
Year: 2022

We study two model selection settings in stochastic linear bandits (LB). In the first setting, which we refer to as feature selection, the expected reward of the LB problem is in the linear span of at least one of $M$ feature maps (models). In the second setting, the reward parameter of the LB problem is arbitrarily selected from $M$ models represented as (possibly) overlapping balls in $\mathbb R^d$. However, the agent only has access to misspecified models, i.e.,~estimates of the centers and radii of the balls. We refer to this setting as parameter selection. For each setting, we develop and analyze a computationally efficient algorithm that is based on a reduction from bandits to full-information problems. This allows us to obtain regret bounds that are not worse (up to a $\sqrt{\log M}$ factor) than the case where the true model is known. This is the best-reported dependence on the number of models $M$ in these settings. Finally, we empirically show the effectiveness of our algorithms using synthetic and real-world experiments.
Power-Law Escape Rate of SGD
Venue: Conference ICML 2022
Year: 2022

Stochastic gradient descent (SGD) undergoes complicated multiplicative noise for the mean-square loss. We use this property of SGD noise to derive a stochastic differential equation (SDE) with simpler additive noise by performing a random time change. Using this formalism, we show that the log loss barrier $Δ\log L=\log[L(θ^s)/L(θ^*)]$ between a local minimum $θ^*$ and a saddle $θ^s$ determines the escape rate of SGD from the local minimum, contrary to the previous results borrowing from physics that the linear loss barrier $ΔL=L(θ^s)-L(θ^*)$ decides the escape rate. Our escape-rate formula strongly depends on the typical magnitude $h^*$ and the number $n$ of the outlier eigenvalues of the Hessian. This result explains an empirical fact that SGD prefers flat minima with low effective dimensions, giving an insight into implicit biases of SGD.
CtrlFormer: Learning Transferable State Representation for Visual Control via Transformer
Venue: Conference ICML 2022
Year: 2022

Transformer has achieved great successes in learning vision and language representation, which is general across various downstream tasks. In visual control, learning transferable state representation that can transfer between different control tasks is important to reduce the training sample size. However, porting Transformer to sample-efficient visual control remains a challenging and unsolved problem. To this end, we propose a novel Control Transformer (CtrlFormer), possessing many appealing benefits that prior arts do not have. Firstly, CtrlFormer jointly learns self-attention mechanisms between visual tokens and policy tokens among different control tasks, where multitask representation can be learned and transferred without catastrophic forgetting. Secondly, we carefully design a contrastive reinforcement learning paradigm to train CtrlFormer, enabling it to achieve high sample efficiency, which is important in control problems. For example, in the DMControl benchmark, unlike recent advanced methods that failed by producing a zero score in the "Cartpole" task after transfer learning with 100k samples, CtrlFormer can achieve a state-of-the-art score with only 100k samples while maintaining the performance of previous tasks. The code and models are released in our project homepage.
Generalized Beliefs for Cooperative AI
Venue: Conference ICML 2022
Year: 2022

Self-play is a common paradigm for constructing solutions in Markov games that can yield optimal policies in collaborative settings. However, these policies often adopt highly-specialized conventions that make playing with a novel partner difficult. To address this, recent approaches rely on encoding symmetry and convention-awareness into policy training, but these require strong environmental assumptions and can complicate policy training. We therefore propose moving the learning of conventions to the belief space. Specifically, we propose a belief learning model that can maintain beliefs over rollouts of policies not seen at training time, and can thus decode and adapt to novel conventions at test time. We show how to leverage this model for both search and training of a best response over various pools of policies to greatly improve ad-hoc teamplay. We also show how our setup promotes explainability and interpretability of nuanced agent conventions.