ICLR 2024 Papers

We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our $\textit{Discrete Walk-Jump Sampling}$ formalism combines the contrastive divergence training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the $\textit{distributional conformity score}$ to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100\% of generated samples are successfully expressed and purified and 70\% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.

Uncertainty estimation is an essential and heavily-studied component for the reliable application of semantic segmentation methods. While various studies exist claiming methodological advances on the one hand, and successful application on the other hand, the field is currently hampered by a gap between theory and practice leaving fundamental questions unanswered: Can data-related and model-related uncertainty really be separated in practice? Which components of an uncertainty method are essential for real-world performance? Which uncertainty method works well for which application? In this work, we link this research gap to a lack of systematic and comprehensive evaluation of uncertainty methods. Specifically, we identify three key pitfalls in current literature and present an evaluation framework that bridges the research gap by providing 1) a controlled environment for studying data ambiguities as well as distribution shifts, 2) systematic ablations of relevant method components, and 3) test-beds for the five predominant uncertainty applications: OoD-detection, active learning, failure detection, calibration, and ambiguity modeling. Empirical results on simulated as well as real-world data demonstrate how the proposed framework is able to answer the predominant questions in the field revealing for instance that 1) separation of uncertainty types works on simulated data but does not necessarily translate to real-world data, 2) aggregation of scores is a crucial but currently neglected component of uncertainty methods, 3) While ensembles are performing most robustly across the different downstream tasks and settings, test-time augmentation often constitutes a light-weight alternative. Code is at: https://github.com/IML-DKFZ/values

Climate and weather prediction traditionally relies on complex numerical simulations of atmospheric physics. Deep learning approaches, such as transformers, have recently challenged the simulation paradigm with complex network forecasts. However, they often act as data-driven black-box models that neglect the underlying physics and lack uncertainty quantification. We address these limitations with ClimODE, a spatiotemporal continuous-time process that implements a key principle of advection from statistical mechanics, namely, weather changes due to a spatial movement of quantities over time. ClimODE models precise weather evolution with value-conserving dynamics, learning global weather transport as a neural flow, which also enables estimating the uncertainty in predictions. Our approach outperforms existing data-driven methods in global and regional forecasting with an order of magnitude smaller parameterization, establishing a new state of the art.

Low-Rank Adaptation (LoRA) has recently gained attention for fine-tuning foundation models by incorporating trainable low-rank matrices, thereby reducing the number of trainable parameters. While \lora/ offers numerous advantages, its applicability for real-time serving to a diverse and global user base is constrained by its incapability to handle multiple task-specific adapters efficiently. This imposes a performance bottleneck in scenarios requiring personalized, task-specific adaptations for each incoming request. To address this, we introduce FLoRA (Fast LoRA), a framework in which each input example in a minibatch can be associated with its unique low-rank adaptation weights, allowing for efficient batching of heterogeneous requests. We empirically demonstrate that \flora/ retains the performance merits of \lora/, showcasing competitive results on the MultiPL-E code generation benchmark spanning over 8 languages and a multilingual speech recognition task across 6 languages.

$K$-means clustering is a widely used machine learning method for identifying patterns in large datasets. Recently, semidefinite programming (SDP) relaxations have been proposed for solving the $K$-means optimization problem, which enjoy strong statistical optimality guarantees. However, the prohibitive cost of implementing an SDP solver renders these guarantees inaccessible to practical datasets. In contrast, nonnegative matrix factorization (NMF) is a simple clustering algorithm widely used by machine learning practitioners, but it lacks a solid statistical underpinning and theoretical guarantees. In this paper, we consider an NMF-like algorithm that solves a nonnegative low-rank restriction of the SDP-relaxed $K$-means formulation using a nonconvex Burer--Monteiro factorization approach. The resulting algorithm is as simple and scalable as state-of-the-art NMF algorithms while also enjoying the same strong statistical optimality guarantees as the SDP. In our experiments, we observe that our algorithm achieves significantly smaller mis-clustering errors compared to the existing state-of-the-art while maintaining scalability.

In this study, we introduce adaptive KV cache compression, a plug-and-play method that reduces the memory footprint of generative inference for Large Language Models (LLMs). Different from the conventional KV cache that retains key and value vectors for all context tokens, we conduct targeted profiling to discern the intrinsic structure of attention modules. Based on the recognized structure, we then construct the KV cache in an adaptive manner: evicting long-range contexts on attention heads emphasizing local contexts, discarding non-special tokens on attention heads centered on special tokens, and only employing the standard KV cache for attention heads that broadly attend to all tokens. Moreover, with the lightweight attention profiling used to guide the construction of the adaptive KV cache, FastGen can be deployed without resource-intensive fine-tuning or re-training. In our experiments across various asks, FastGen demonstrates substantial reduction on GPU memory consumption with negligible generation quality loss. We will release our code and the compatible CUDA kernel for reproducibility.

With the ever-increasing number of pretrained models, machine learning practitioners are continuously faced with which pretrained model to use, and how to finetune it for a new dataset. In this paper, we propose a methodology that jointly searches for the optimal pretrained model and the hyperparameters for finetuning it. Our method transfers knowledge about the performance of many pretrained models with multiple hyperparameter configurations on a series of datasets. To this aim, we evaluated over 20k hyperparameter configurations for finetuning 24 pretrained image classification models on 87 datasets to generate a large-scale meta-dataset. We meta-learn a gray-box performance predictor on the learning curves of this meta-dataset and use it for fast hyperparameter optimization on new datasets. We empirically demonstrate that our resulting approach can quickly select an accurate pretrained model for a new dataset together with its optimal hyperparameters.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in \textbf{phase space dynamics}, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

We propose the first Large Reconstruction Model (LRM) that predicts the 3D model of an object from a single input image within just 5 seconds. In contrast to many previous methods that are trained on small-scale datasets such as ShapeNet in a category-specific fashion, LRM adopts a highly scalable transformer-based architecture with 500 million learnable parameters to directly predict a neural radiance field (NeRF) from the input image. We train our model in an end-to-end manner on massive multi-view data containing around 1 million objects, including both synthetic renderings from Objaverse and real captures from MVImgNet. This combination of a high-capacity model and large-scale training data empowers our model to be highly generalizable and produce high-quality 3D reconstructions from various testing inputs, including real-world in-the-wild captures and images created by generative models. Video demos and interactable 3D meshes can be found on our LRM project webpage: https://yiconghong.me/LRM.

Generative models trained on internet data have revolutionized how text, image, and video content can be created. Perhaps the next milestone for generative models is to simulate realistic experience in response to actions taken by humans, robots, and other interactive agents. Applications of a real-world simulator range from controllable content creation in games and movies, to training embodied agents purely in simulation that can be directly deployed in the real world. We explore the possibility of learning a universal simulator (UniSim) of real-world interaction through generative modeling. We first make the important observation that natural datasets available for learning a real-world simulator are often rich along different axes (e.g., abundant objects in image data, densely sampled actions in robotics data, and diverse movements in navigation data). With careful orchestration of diverse datasets, each providing a different aspect of the overall experience, UniSim can emulate how humans and agents interact with the world by simulating the visual outcome of both high-level instructions such as “open the drawer” and low-level controls such as “move by x,y” from otherwise static scenes and objects. There are numerous use cases for such a real-world simulator. As an example, we use UniSim to train both high-level vision-language planners and low-level reinforcement learning policies, each of which exhibit zero-shot real-world transfer after training purely in a learned real-world simulator. We also show that other types of intelligence such as video captioning models can benefit from training with simulated experience in UniSim, opening up even wider applications.

Video editing and generation methods often rely on pre-trained image-based diffusion models. During the diffusion process, however, the reliance on rudimentary noise sampling techniques that do not preserve correlations present in subsequent frames of a video is detrimental to the quality of the results. This either produces high-frequency flickering, or texture-sticking artifacts that are not amenable to post-processing. With this in mind, we propose a novel method for preserving temporal correlations in a sequence of noise samples. This approach is materialized by a novel noise representation, dubbed $\int$-noise (integral noise), that reinterprets individual noise samples as a continuously integrated noise field: pixel values do not represent discrete values, but are rather the integral of an underlying infinite-resolution noise over the pixel area. Additionally, we propose a carefully tailored transport method that uses $\int$-noise to accurately advect noise samples over a sequence of frames, maximizing the correlation between different frames while also preserving the noise properties. Our results demonstrate that the proposed $\int$-noise can be used for a variety of tasks, such as video restoration, surrogate rendering, and conditional video generation.

It has long been hypothesised that causal reasoning plays a fundamental role in robust and general intelligence. However, it is not known if agents must learn causal models in order to generalise to new domains, or if other inductive biases are sufficient. We answer this question, showing that any agent capable of satisfying a regret bound for a large set of distributional shifts must have learned an approximate causal model of the data generating process, which converges to the true causal model for optimal agents. We discuss the implications of this result for several research areas including transfer learning and causal inference.

Large Language Models (LLMs) with billions of parameters have drastically transformed AI applications. However, their demanding computation during inference has raised significant challenges for deployment on resource-constrained devices. Despite recent trends favoring alternative activation functions such as GELU or SiLU, known for increased computation, this study strongly advocates for reinstating ReLU activation in LLMs. We demonstrate that using the ReLU activation function has a negligible impact on convergence and performance while significantly reducing computation and weight transfer. This reduction is particularly valuable during the memory-bound inference step, where efficiency is paramount. Exploring sparsity patterns in ReLU-based LLMs, we unveil the reutilization of activated neurons for generating new tokens and leveraging these insights, we propose practical strategies to substantially reduce LLM inference computation up to three times, using ReLU activations with minimal performance trade-offs.

When writing programs, people have the ability to tackle a new complex task by decomposing it into smaller and more familiar subtasks. While it is difficult to measure whether neural program synthesis methods have similar capabilities, we can measure whether they compositionally generalize, that is, whether a model that has been trained on the simpler subtasks is subsequently able to solve more complex tasks. In this paper, we characterize several different forms of compositional generalization that are desirable in program synthesis, forming a meta-benchmark which we use to create generalization tasks for two popular datasets, RobustFill and DeepCoder. We then propose ExeDec, a novel decomposition-based synthesis strategy that predicts execution subgoals to solve problems step-by-step informed by program execution at each step. When used with Transformer models trained from scratch, ExeDec has better synthesis performance and greatly improved compositional generalization ability compared to baselines. Finally, we use our benchmarks to demonstrate that LLMs struggle to compositionally generalize when asked to do programming-by-example in a few-shot setting, but an ExeDec-style prompting approach can improve the generalization ability and overall performance.

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However, existing approaches either overlook the inherent permutation symmetry in the neural network or rely on intricate weight-sharing patterns to achieve equivariance, while ignoring the impact of the network architecture itself. In this work, we propose to represent neural networks as computational graphs of parameters, which allows us to harness powerful graph neural networks and transformers that preserve permutation symmetry. Consequently, our approach enables a single model to encode neural computational graphs with diverse architectures. We showcase the effectiveness of our method on a wide range of tasks, including classification and editing of implicit neural representations, predicting generalization performance, and learning to optimize, while consistently outperforming state-of-the-art methods. The source code is open-sourced at https://github.com/mkofinas/neural-graphs.

Pre-training on task-agnostic large datasets is a promising approach for enhancing the sample efficiency of reinforcement learning (RL) in solving complex tasks. We present PTGM, a novel method that pre-trains goal-based models to augment RL by providing temporal abstractions and behavior regularization. PTGM involves pre-training a low-level, goal-conditioned policy and training a high-level policy to generate goals for subsequent RL tasks. To address the challenges posed by the high-dimensional goal space, while simultaneously maintaining the agent's capability to accomplish various skills, we propose clustering goals in the dataset to form a discrete high-level action space. Additionally, we introduce a pre-trained goal prior model to regularize the behavior of the high-level policy in RL, enhancing sample efficiency and learning stability. Experimental results in a robotic simulation environment and the challenging open-world environment of Minecraft demonstrate PTGM’s superiority in sample efficiency and task performance compared to baselines. Moreover, PTGM exemplifies enhanced interpretability and generalization of the acquired low-level skills.

Ill-posed linear inverse problems arise frequently in various applications, from computational photography to medical imaging. A recent line of research exploits Bayesian inference with informative priors to handle the ill-posedness of such problems. Amongst such priors, score-based generative models (SGM) have recently been successfully applied to several different inverse problems. In this study, we exploit the particular structure of the prior defined by the SGM to define a sequence of intermediate linear inverse problems. As the noise level decreases, the posteriors of these inverse problems get closer to the target posterior of the original inverse problem. To sample from this sequence of posteriors, we propose the use of Sequential Monte Carlo (SMC) methods. The proposed algorithm, \algo, is shown to be theoretically grounded and we provide numerical simulations showing that it outperforms competing baselines when dealing with ill-posed inverse problems in a Bayesian setting.

Direct image alignment is a widely used technique for relative 6DoF pose estimation between two images, but its accuracy strongly depends on pose initialization. Therefore, recent end-to-end frameworks increase the convergence basin of the learned feature descriptors with special training objectives, such as the Gauss-Newton loss. However, the training data may exhibit bias toward a specific type of motion and pose initialization, thus limiting the generalization of these methods. In this work, we derive a closed-form solution to the expected optimum of the Gauss-Newton loss. The solution is agnostic to the underlying feature representation and allows us to dynamically adjust the basin of convergence according to our assumptions about the uncertainty in the current estimates. These properties allow for effective control over the convergence in the alignment process. Despite using self-supervised feature embeddings, our solution achieves compelling accuracy w.r.t. the state-of-the-art direct image alignment methods trained end-to-end with pose supervision, and demonstrates improved robustness to pose initialization. Our analytical solution exposes some inherent limitations of end-to-end learning with the Gauss-Newton loss, and establishes an intriguing connection between direct image alignment and feature-matching approaches.

Seven years ago, researchers proposed a postprocessing method to equalize the error rates of a model across different demographic groups. The work launched hundreds of papers purporting to improve over the postprocessing baseline. We empirically evaluate these claims through thousands of model evaluations on several tabular datasets. We find that the fairness-accuracy Pareto frontier achieved by postprocessing contains all other methods we were feasibly able to evaluate. In doing so, we address two common methodological errors that have confounded previous observations. One relates to the comparison of methods with different unconstrained base models. The other concerns methods achieving different levels of constraint relaxation. At the heart of our study is a simple idea we call unprocessing that roughly corresponds to the inverse of postprocessing. Unprocessing allows for a direct comparison of methods using different underlying models and levels of relaxation.