DeepNLP/ICML-2024-Accepted-Papers huggingface dataset:
DySLIM: Dynamics Stable Learning by Invariant Measure for Chaotic Systems
Authors: Yair Schiff, Zhong Yi Wan, Jeffrey B. Parker, Stephan Hoyer, Volodymyr Kuleshov, Fei Sha, Leonardo Zepeda-Núñez

Learning dynamics from dissipative chaotic systems is notoriously difficult due to their inherent instability, as formalized by their positive Lyapunov exponents, which exponentially amplify errors in the learned dynamics. However, many of these systems exhibit ergodicity and an attractor: a compact and highly complex manifold, to which trajectories converge in finite-time, that supports an invariant measure, i.e., a probability distribution that is invariant under the action of the dynamics, which dictates the long-term statistical behavior of the system. In this work, we leverage this structure to propose a new framework that targets learning the invariant measure as well as the dynamics, in contrast with typical methods that only target the misfit between trajectories, which often leads to divergence as the trajectories’ length increases. We use our framework to propose a tractable and sample efficient objective that can be used with any existing learning objectives. Our Dynamics Stable Learning by Invariant Measure (DySLIM) objective enables model training that achieves better point-wise tracking and long-term statistical accuracy relative to other learning objectives. By targeting the distribution with a scalable regularization term, we hope that this approach can be extended to more complex systems exhibiting slowly-variant distributions, such as weather and climate models. Code to reproduce our experiments is available here: https://github.com/google-research/swirl-dynamics/tree/main/swirl_dynamics/projects/ergodic.
Robust CLIP: Unsupervised Adversarial Fine-Tuning of Vision Embeddings for Robust Large Vision-Language Models
Authors: Christian Schlarmann, Naman Deep Singh, Francesco Croce, Matthias Hein

Multi-modal foundation models like OpenFlamingo, LLaVA, and GPT-4 are increasingly used for various real-world tasks. Prior work has shown that these models are highly vulnerable to adversarial attacks on the vision modality. These attacks can be leveraged to spread fake information or defraud users, and thus pose a significant risk, which makes the robustness of large multi-modal foundation models a pressing problem. The CLIP model, or one of its variants, is used as a frozen vision encoder in many large vision-language models (LVLMs), e.g. LLaVA and OpenFlamingo. We propose an unsupervised adversarial fine-tuning scheme to obtain a robust CLIP vision encoder, which yields robustness on all vision down-stream tasks (LVLMs, zero-shot classification) that rely on CLIP. In particular, we show that stealth-attacks on users of LVLMs by a malicious third party providing manipulated images are no longer possible once one replaces the original CLIP model with our robust one. No retraining or fine-tuning of the down-stream LVLMs is required. The code and robust models are available on GitHub.
Tilt your Head: Activating the Hidden Spatial-Invariance of Classifiers
Authors: Johann Schmidt, Sebastian Stober

Deep neural networks are applied in more and more areas of everyday life. However, they still lack essential abilities, such as robustly dealing with spatially transformed input signals. Approaches to mitigate this severe robustness issue are limited to two pathways: Either models are implicitly regularised by increased sample variability (data augmentation) or explicitly constrained by hard-coded inductive biases. The limiting factor of the former is the size of the data space, which renders sufficient sample coverage intractable. The latter is limited by the engineering effort required to develop such inductive biases for every possible scenario. Instead, we take inspiration from human behaviour, where percepts are modified by mental or physical actions during inference. We propose a novel technique to emulate such an inference process for neural nets. This is achieved by traversing a sparsified inverse transformation tree during inference using parallel energy-based evaluations. Our proposed inference algorithm, called Inverse Transformation Search (ITS), is model-agnostic and equips the model with zero-shot pseudo-invariance to spatially transformed inputs. We evaluated our method on several benchmark datasets, including a synthesised ImageNet test set. ITS outperforms the utilised baselines on all zero-shot test scenarios.
Leveraging Self-Consistency for Data-Efficient Amortized Bayesian Inference
Authors: Marvin Schmitt, Desi R. Ivanova, Daniel Habermann, Ullrich Koethe, Paul-Christian Bürkner, Stefan T. Radev

We propose a method to improve the efficiency and accuracy of amortized Bayesian inference by leveraging universal symmetries in the joint probabilistic model of parameters and data. In a nutshell, we invert Bayes’ theorem and estimate the marginal likelihood based on approximate representations of the joint model. Upon perfect approximation, the marginal likelihood is constant across all parameter values by definition. However, errors in approximate inference lead to undesirable variance in the marginal likelihood estimates across different parameter values. We penalize violations of this symmetry with a self-consistency loss which significantly improves the quality of approximate inference in low data regimes and can be used to augment the training of popular neural density estimators. We apply our method to a number of synthetic problems and realistic scientific models, discovering notable advantages in the context of both neural posterior and likelihood approximation.
Regularized Q-learning through Robust Averaging
Authors: Peter Schmitt-Förster, Tobias Sutter

We propose a new Q-learning variant, called 2RA Q-learning, that addresses some weaknesses of existing Q-learning methods in a principled manner. One such weakness is an underlying estimation bias which cannot be controlled and often results in poor performance. We propose a distributionally robust estimator for the maximum expected value term, which allows us to precisely control the level of estimation bias introduced. The distributionally robust estimator admits a closed-form solution such that the proposed algorithm has a computational cost per iteration comparable to Watkins’ Q-learning. For the tabular case, we show that 2RA Q-learning converges to the optimal policy and analyze its asymptotic mean-squared error. Lastly, we conduct numerical experiments for various settings, which corroborate our theoretical findings and indicate that 2RA Q-learning often performs better than existing methods.
Implicit Representations for Constrained Image Segmentation
Authors: Jan Philipp Schneider, Mishal Fatima, Jovita Lukasik, Andreas Kolb, Margret Keuper, Michael Moeller

Implicit representations allow to use a parametric function that maps (spatial) coordinates to the value that is traditionally stored in each pixel, e.g. RGB values, instead of a discrete grid. This has recently proven quite advantageous as an internal representation for images or scenes for deep learning models. Yet, its potential to ensure certain properties of the solution has not yet been fully explored. In this work, we demonstrate that implicit representations are a powerful tool for enforcing a variety of different geometric constraints in image segmentation. While convexity, star-shape, path-connectedness, periodicity, or symmetry of the (spatial or space-time) region to be segmented are very challenging to enforce for pixel-wise discretizations, a suitable parametrization of an implicit representation, mapping spatial or spatio-temporal coordinates to the likeliness of a pixel belonging to the fore- or background, allows to provably ensure such constraints. Several numerical examples demonstrate that challenging segmentation scenarios can benefit from the inclusion of application-specific constraints, e.g. when occlusions prevent a faithful segmentation with classical approaches.
Online Learning with Bounded Recall
Authors: Jon Schneider, Kiran Vodrahalli

We study the problem of full-information online learning in the “bounded recall” setting popular in the study of repeated games. An online learning algorithm $\mathcal{A}$ is $M$-bounded-recall if its output at time $t$ can be written as a function of the $M$ previous rewards (and not e.g. any other internal state of $\mathcal{A}$). We first demonstrate that a natural approach to constructing bounded-recall algorithms from mean-based no-regret learning algorithms (e.g., running Hedge over the last $M$ rounds) fails, and that any such algorithm incurs constant regret per round. We then construct a stationary bounded-recall algorithm that achieves a per-round regret of $\Theta(1/\sqrt{M})$, which we complement with a tight lower bound. Finally, we show that unlike the perfect recall setting, any low regret bound bounded-recall algorithm must be aware of the ordering of the past $M$ losses – any bounded-recall algorithm which plays a symmetric function of the past $M$ losses must incur constant regret per round.
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
Authors: Henrik Schopmans, Pascal Friederich

Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been used to learn the Boltzmann distribution directly, without samples. However, this approach is susceptible to mode collapse and thus often does not explore the full configurational space. In this work, we address this challenge by separating the problem into two levels, the fine-grained and coarse-grained degrees of freedom. A normalizing flow conditioned on the coarse-grained space yields a probabilistic connection between the two levels. To explore the configurational space, we employ coarse-grained simulations with active learning which allows us to update the flow and make all-atom potential energy evaluations only when necessary. Using alanine dipeptide as an example, we show that our methods obtain a speedup to molecular dynamics simulations of approximately $15.9$ to $216.2$ compared to the speedup of $4.5$ of the current state-of-the-art machine learning approach.
Provably Efficient Long-Horizon Exploration in Monte Carlo Tree Search through State Occupancy Regularization
Authors: Liam Schramm, Abdeslam Boularias

Monte Carlo tree search (MCTS) has been successful in a variety of domains, but faces challenges with long-horizon exploration when compared to sampling-based motion planning algorithms like Rapidly-Exploring Random Trees. To address these limitations of MCTS, we derive a tree search algorithm based on policy optimization with state-occupancy measure regularization, which we call Volume-MCTS. We show that count-based exploration and sampling-based motion planning can be derived as approximate solutions to this state-occupancy measure regularized objective. We test our method on several robot navigation problems, and find that Volume-MCTS outperforms AlphaZero and displays significantly better long-horizon exploration properties.
Asymptotics of Learning with Deep Structured (Random) Features
Authors: Dominik Schröder, Daniil Dmitriev, Hugo Cui, Bruno Loureiro

For a large class of feature maps we provide a tight asymptotic characterisation of the test error associated with learning the readout layer, in the high-dimensional limit where the input dimension, hidden layer widths, and number of training samples are proportionally large. This characterization is formulated in terms of the population covariance of the features. Our work is partially motivated by the problem of learning with Gaussian rainbow neural networks, namely deep non-linear fully-connected networks with random but structured weights, whose row-wise covariances are further allowed to depend on the weights of previous layers. For such networks we also derive a closed-form formula for the feature covariance in terms of the weight matrices. We further find that in some cases our results can capture feature maps learned by deep, finite-width neural networks trained under gradient descent.
Simultaneous identification of models and parameters of scientific simulators
Authors: Cornelius Schröder, Jakob H. Macke

Many scientific models are composed of multiple discrete components, and scientists often make heuristic decisions about which components to include. Bayesian inference provides a mathematical framework for systematically selecting model components, but defining prior distributions over model components and developing associated inference schemes has been challenging. We approach this problem in a simulation-based inference framework: We define model priors over candidate components and, from model simulations, train neural networks to infer joint probability distributions over both model components and associated parameters. Our method, simulation-based model inference (SBMI), represents distributions over model components as a conditional mixture of multivariate binary distributions in the Grassmann formalism. SBMI can be applied to any compositional stochastic simulator without requiring likelihood evaluations. We evaluate SBMI on a simple time series model and on two scientific models from neuroscience, and show that it can discover multiple data-consistent model configurations, and that it reveals non-identifiable model components and parameters. SBMI provides a powerful tool for data-driven scientific inquiry which will allow scientists to identify essential model components and make uncertainty-informed modelling decisions.
In-Context Learning Agents Are Asymmetric Belief Updaters
Authors: Johannes A. Schubert, Akshay Kumar Jagadish, Marcel Binz, Eric Schulz

We study the in-context learning dynamics of large language models (LLMs) using three instrumental learning tasks adapted from cognitive psychology. We find that LLMs update their beliefs in an asymmetric manner and learn more from better-than-expected outcomes than from worse-than-expected ones. Furthermore, we show that this effect reverses when learning about counterfactual feedback and disappears when no agency is implied. We corroborate these findings by investigating idealized in-context learning agents derived through meta-reinforcement learning, where we observe similar patterns. Taken together, our results contribute to our understanding of how in-context learning works by highlighting that the framing of a problem significantly influences how learning occurs, a phenomenon also observed in human cognition.
Towards Scalable and Versatile Weight Space Learning
Authors: Konstantin Schürholt, Michael W. Mahoney, Damian Borth

Learning representations of well-trained neural network models holds the promise to provide an understanding of the inner workings of those models. However, previous work has either faced limitations when processing larger networks or was task-specific to either discriminative or generative tasks. This paper introduces the SANE approach to weight-space learning. SANE overcomes previous limitations by learning task-agnostic representations of neural networks that are scalable to larger models of varying architectures and that show capabilities beyond a single task. Our method extends the idea of hyper-representations towards sequential processing of subsets of neural network weights, thus allowing one to embed larger neural networks as a set of tokens into the learned representation space. SANE reveals global model information from layer-wise embeddings, and it can sequentially generate unseen neural network models, which was unattainable with previous hyper-representation learning methods. Extensive empirical evaluation demonstrates that SANE matches or exceeds state-of-the-art performance on several weight representation learning benchmarks, particularly in initialization for new tasks and larger ResNet architectures.
Meta-Learners for Partially-Identified Treatment Effects Across Multiple Environments
Authors: Jonas Schweisthal, Dennis Frauen, Mihaela Van Der Schaar, Stefan Feuerriegel

Estimating the conditional average treatment effect (CATE) from observational data is relevant for many applications such as personalized medicine. Here, we focus on the widespread setting where the observational data come from multiple environments, such as different hospitals, physicians, or countries. Furthermore, we allow for violations of standard causal assumptions, namely, overlap within the environments and unconfoundedness. To this end, we move away from point identification and focus on partial identification. Specifically, we show that current assumptions from the literature on multiple environments allow us to interpret the environment as an instrumental variable (IV). This allows us to adapt bounds from the IV literature for partial identification of CATE by leveraging treatment assignment mechanisms across environments. Then, we propose different model-agnostic learners (so-called meta-learners) to estimate the bounds that can be used in combination with arbitrary machine learning models. We further demonstrate the effectiveness of our meta-learners across various experiments using both simulated and real-world data. Finally, we discuss the applicability of our meta-learners to partial identification in instrumental variable settings, such as randomized controlled trials with non-compliance.
Differentiability and Optimization of Multiparameter Persistent Homology
Authors: Luis Scoccola, Siddharth Setlur, David Loiseaux, Mathieu Carrière, Steve Oudot

Real-valued functions on geometric data—such as node attributes on a graph—can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.
Improved Modelling of Federated Datasets using Mixtures-of-Dirichlet-Multinomials
Authors: Jonathan Scott, Áine Cahill

In practice, training using federated learning can be orders of magnitude slower than standard centralized training. This severely limits the amount of experimentation and tuning that can be done, making it challenging to obtain good performance on a given task. Server-side proxy data can be used to run training simulations, for instance for hyperparameter tuning. This can greatly speed up the training pipeline by reducing the number of tuning runs to be performed overall on the true clients. However, it is challenging to ensure that these simulations accurately reflect the dynamics of the real federated training. In particular, the proxy data used for simulations often comes as a single centralized dataset without a partition into distinct clients, and partitioning this data in a naive way can lead to simulations that poorly reflect real federated training. In this paper we address the challenge of how to partition centralized data in a way that reflects the statistical heterogeneity of the true federated clients. We propose a fully federated, theoretically justified, algorithm that efficiently learns the distribution of the true clients and observe improved server-side simulations when using the inferred distribution to create simulated clients from the centralized data.
MindEye2: Shared-Subject Models Enable fMRI-To-Image With 1 Hour of Data
Authors: Paul Steven Scotti, Mihir Tripathy, Cesar Torrico, Reese Kneeland, Tong Chen, Ashutosh Narang, Charan Santhirasegaran, Jonathan Xu, Thomas Naselaris, Kenneth A. Norman, Tanishq Mathew Abraham

Reconstructions of visual perception from brain activity have improved tremendously, but the practical utility of such methods has been limited. This is because such models are trained independently per subject where each subject requires dozens of hours of expensive fMRI training data to attain high-quality results. The present work showcases high-quality reconstructions using only 1 hour of fMRI training data. We pretrain our model across 7 subjects and then fine-tune on minimal data from a new subject. Our novel functional alignment procedure linearly maps all brain data to a shared-subject latent space, followed by a shared non-linear mapping to CLIP image space. We then map from CLIP space to pixel space by fine-tuning Stable Diffusion XL to accept CLIP latents as inputs instead of text. This approach improves out-of-subject generalization with limited training data and also attains state-of-the-art image retrieval and reconstruction metrics compared to single-subject approaches. MindEye2 demonstrates how accurate reconstructions of perception are possible from a single visit to the MRI facility. All code is available on Github: https://github.com/MedARC-AI/MindEyeV2
Curated LLM: Synergy of LLMs and Data Curation for tabular augmentation in low-data regimes
Authors: Nabeel Seedat, Nicolas Huynh, Boris van Breugel, Mihaela van der Schaar

Machine Learning (ML) in low-data settings remains an underappreciated yet crucial problem. Hence, data augmentation methods to increase the sample size of datasets needed for ML are key to unlocking the transformative potential of ML in data-deprived regions and domains. Unfortunately, the limited training set constrains traditional tabular synthetic data generators in their ability to generate a large and diverse augmented dataset needed for ML tasks. To address this challenge, we introduce $\texttt{CLLM}$, which leverages the prior knowledge of Large Language Models (LLMs) for data augmentation in the low-data regime. However, not all the data generated by LLMs will improve downstream utility, as for any generative model. Consequently, we introduce a principled curation mechanism, leveraging learning dynamics, coupled with confidence and uncertainty metrics, to obtain a high-quality dataset. Empirically, on multiple real-world datasets, we demonstrate the superior performance of $\texttt{CLLM}$ in the low-data regime compared to conventional generators. Additionally, we provide insights into the LLM generation and curation mechanism, shedding light on the features that enable them to output high-quality augmented datasets.