Helmholtz AI @ NeurIPS 2024: an overview

Abstract:

Multimodal foundation models serve numerous applications at the intersection of vision and language. Still, despite being pretrained on extensive data, they become outdated over time. To keep models updated, research into continual pretraining mainly explores scenarios with either (1) infrequent, indiscriminate updates on large-scale new data, or (2) frequent, sample-level updates. However, practical model deployment often operates in the gap between these two limit cases, as real-world applications demand adaptation to specific subdomains, tasks or concepts — spread over the entire, varying life cycle of a model. In this work, we complement current perspectives on continual pretraining through a research test bed and offer comprehensive guidance for effective continual model updates in such scenarios. We first introduce FoMo-in-Flux, a continual multimodal pretraining benchmark with realistic compute constraints and practical deployment requirements, constructed over 63 datasets with diverse visual and semantic coverage. Using FoMo-in-Flux, we explore the complex landscape of practical continual pretraining through multiple perspectives: (1) data mixtures and stream orderings that emulate real-world deployment settings, (2) methods ranging from simple fine-tuning and traditional continual learning strategies to parameter-efficient updates and model merging, (3) meta-learning-rate schedules and mechanistic design choices, and (4) model and compute scaling. Together, our insights provide a practitioner’s guide to continual multimodal pretraining for real-world deployment. Benchmark and code is provided here: github.com/ExplainableML/fomo_in_flux.

To submission →

Abstract:

Text-to-Image (T2I) models have made significant advancements in recent years, but they still struggle to accurately capture intricate details specified in complex compositional prompts. While fine-tuning T2I models with reward objectives has shown promise, it suffers from "reward hacking" and may not generalize well to unseen prompt distributions. In this work, we propose Reward-based Noise Optimization (ReNO), a novel approach that enhances T2I models at inference by optimizing the initial noise based on the signal from one or multiple human preference reward models. Remarkably, solving this optimization problem with gradient ascent for 50 iterations yields impressive results on four different one-step models across two competitive benchmarks, T2I-CompBench and GenEval. Within a computational budget of 20-50 seconds, ReNO-enhanced one-step models consistently surpass the performance of all current open-source Text-to-Image models. Extensive user studies demonstrate that our model is preferred nearly twice as often compared to the popular SDXL model and is on par with the proprietary Stable Diffusion 3 with 8B parameters. Moreover, given the same computational resources, a ReNO-optimized one-step model outperforms widelyused open-source models such as SDXL and PixArt-𝛼, highlighting the efficiency and effectiveness of ReNO in enhancing T2I model performance at inference time. Code is available at https://github.com/ExplainableML/ReNO.

To submission →

Abstract:

We present Causal Amortized Active Structure Learning (CAASL), an active intervention design policy that can select interventions that are adaptive, real-time and that does not require access to the likelihood. This policy, an amortized network based on the transformer, is trained with reinforcement learning on a simulator of the design environment, and a reward function that measures how close the true causal graph is to a causal graph posterior inferred from the gathered data. On synthetic data and a single-cell gene expression simulator, we demonstrate empirically that the data acquired through our policy results in a better estimate of the underlying causal graph than alternative strategies. Our design policy successfully achieves amortized intervention design on the distribution of the training environment while also generalizing well to distribution shifts in test-time design environments. Further, our policy also demonstrates excellent zero-shot generalization to design environments with dimensionality higher than that during training, and to intervention types that it has not been trained on.

To submission →

Abstract:
Laplace approximations are popular techniques for endowing deep networks with epistemic uncertainty estimates as they can be applied without altering the predictions of the trained network, and they scale to large models and datasets. While the choice of prior strongly affects the resulting posterior distribution, computational tractability and lack of interpretability of the weight space typically limit the Laplace approximation to isotropic Gaussian priors, which are known to cause pathological behavior as depth increases. As a remedy, we directly place a prior on function space. More precisely, since Lebesgue densities do not exist on infinite-dimensional function spaces, we recast training as finding the so-called weak mode of the posterior measure under a Gaussian process (GP) prior restricted to the space of functions representable by the neural network. Through the GP prior, one can express structured and interpretable inductive biases, such as regularity or periodicity, directly in function space, while still exploiting the implicit inductive biases that allow deep networks to generalize. After model linearization, the training objective induces a negative log-posterior density to which we apply a Laplace approximation, leveraging highly scalable methods from matrix-free linear algebra. Our method provides improved results where prior knowledge is abundant (as is the case in many scientific inference tasks). At the same time, it stays competitive for black-box supervised learning problems, where neural networks typically excel.

To submission →

Abstract:
Neural network sparsification is a promising avenue to save computational time and memory costs, especially in an age where many successful AI models are becoming too large to naively deploy on consumer hardware. While much work has focused on different weight pruning criteria, the overall sparsifiability of the network, i.e., its capacity to be pruned without quality loss, has often been overlooked. We present Sparsifiability via the Marginal likelihood (SpaM), a sparsification framework that highlights the effectiveness of using the Bayesian marginal likelihood in conjunction with sparsity-inducing priors for making neural networks more sparsifiable. Our approach implements an automatic Occam’s razor that selects the most sparsifiable model that still explains the data well, both for structured and unstructured sparsification. In addition, we demonstrate that the pre-computed posterior precision from the Laplace approximation can be re-used to define a cheap pruning criterion, which outperforms many existing (more expensive) approaches. We demonstrate the effectiveness of our framework, especially at high sparsity levels, across a range of different neural network architectures and datasets.

To submission →

Abstract:
As our society moves toward a decarbonized energy system, we need to improve our ability to model, predict, and understand power system behavior and dynamics. An accurate understanding and forecasting of power grid frequency could ease the planning of control actions and thus improve system stability and help save costs. Whether deep learning approaches can provide forecasts of highly resolved and noisy time series, as they are present in the case of power grid frequency, remains an open question. In this paper, we find that the Temporal Fusion Transformer (TFT) is able to outperform baseline models, while a comparably simple multilayer perceptron is not. By reducing the time resolution of the frequency time series, we investigate and quantify the trade-off between the energy consumption and prediction performance of the TFT. Furthermore, the inclusion of additional exogenous variables (e.g., calendar features, load, or generation) further improves the performance of the TFT. Utilizing the TFT’s inherent interpretability, we identify the forecasted load ramp, the current hour, and the current month as the most relevant features.

To submission →

Abstract:
Scientific hypotheses typically concern specific aspects of complex, imperfectly understood or entirely unknown mechanisms, such as the effect of gene expression levels on phenotypes or how microbial communities influence environmental health. Such queries are inherently causal (rather than purely associational), but in many settings, experiments can not be conducted directly on the target variables of interest, but are indirect. Therefore, they perturb the target variable, but do not remove potential confounding factors. If, additionally, the resulting experimental measurements are multi-dimensional and the studied mechanisms nonlinear, the query of interest is generally not identified. We develop an adaptive strategy to design indirect experiments that optimally inform a targeted query about the ground truth mechanism in terms of sequentially narrowing the gap between an upper and lower bound on the query. While the general formulation consists of a bi-level optimization procedure, we derive an efficiently estimable analytical kernel-based estimator of the bounds for the causal effect, a query of key interest, and demonstrate the efficacy of our approach in confounded, multivariate, nonlinear synthetic settings.

To submission →

Abstract:
High-throughput image analysis in the biomedical domain has gained significant attention in recent years, driving advancements in drug discovery, disease prediction, and personalized medicine. Organoids, specifically, are an active area of research, providing excellent models for human organs and their functions. Automating the quantification of organoids in microscopy images would provide an effective solution to overcome substantial manual quantification bottlenecks, particularly in high-throughput image analysis. However, there is a notable lack of open biomedical datasets, in contrast to other domains, such as autonomous driving, and, notably, only few of them have attempted to quantify annotation uncertainty. In this work, we present MultiOrg a comprehensive organoid dataset tailored for object detection tasks with uncertainty quantification. This dataset comprises over 400 high-resolution 2d microscopy images and curated annotations of more than 60,000 organoids. Most importantly, it includes three label sets for the test data, independently annotated by two experts at distinct time points. We additionally provide a benchmark for organoid detection, and make the best model available through an easily installable, interactive plugin for the popular image visualization tool Napari, to perform organoid quantification.

To submission →

Abstract:
Large Language Models (LLMs) have gained significant popularity in recent years for their ability to answer questions in various fields. However, these models have a tendency to “hallucinate” their responses, making it challenging to evaluate their performance. A major challenge is determining how to assess a model’s certainty of its predictions and how it correlates with accuracy. In this work, we introduce an analysis1 for evaluating the performance of popular open-source LLMs, as well as GPT-3.5 Turbo, on multiple-choice physics questionnaires. We focus on the relationship between answer accuracy and variability in topics related to physics. Our findings suggest that most models provide accurate replies in cases where they are certain, but this is by far not a general behavior. The relationship between accuracy and uncertainty exposes a broad horizontal bell-shaped distribution. We report how the asymmetry between accuracy and uncertainty intensifies as the questions demand more logical reasoning of the LLM agent, while the same relationship remains sharp for knowledge retrieval tasks.

Abstract:
Electron beam accelerators are essential in many scientific and technological fields. Their operation relies heavily on the stability and precision of the electron beam. Traditional diagnostic techniques encounter difficulties in addressing the complex and dynamic nature of electron beams. Particularly in the context of free-electron lasers (FELs), it is fundamentally impossible to measure the lasing-on and lasing-off electron power profiles for a single electron bunch. This is a crucial hurdle in the exact reconstruction of the photon pulse profile. To overcome this hurdle, we developed a machine learning model\footnote{See section \ref{sec:availability} for code and data availability.} that predicts the temporal power profile of the electron bunch in the lasing-off regime using 22 machine parameters. The model was statistically validated and showed superior predictions compared to the state-of-the-art batch calibrations. This is a critical element for a virtual pulse reconstruction diagnostic (VPRD) tool designed to reconstruct the power profile of individual photon pulses without requiring repeated measurements in the lasing-off regime. This promises to significantly enhance the diagnostic capabilities in FELs at large.