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Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have obse… (see more)rved a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to the lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules, number of labels, and the diversity in the pretraining datasets, resulting in a 30.25% improvement when scaling to 1 billion parameters and 28.98% improvement when increasing size of dataset to eightfold. We further demonstrate strong finetuning scaling behavior on 38 tasks, outclassing previous large models. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.
Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medici… (see more)ne. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for this problem, which parameterize the drift and diffusion terms of an SDE with neural networks. However, current algorithms for training Neural SDEs require backpropagation through the SDE dynamics, greatly limiting their scalability and stability.
To address this, we propose **Trajectory Flow Matching** (TFM), which trains a Neural SDE in a *simulation-free* manner, bypassing backpropagation through the dynamics. TFM leverages the flow matching technique from generative modeling to model time series. In this work we first establish necessary conditions for TFM to learn time series data. Next, we present a reparameterization trick which improves training stability. Finally, we adapt TFM to the clinical time series setting, demonstrating improved performance on three clinical time series datasets both in terms of absolute performance and uncertainty prediction.
Fine-grained understanding of objects, attributes, and relationships between objects is crucial for visual-language models (VLMs). To evalua… (see more)te VLMs' fine-grained understanding, existing benchmarks primarily focus on evaluating VLMs' capability to distinguish between two very similar captions given an image. In this paper, our focus is on evaluating VLMs' capability to distinguish between two very similar images given a caption. To this end, we introduce a new, challenging benchmark termed Visual Minimal-Change Understanding (VisMin), which requires models to predict the correct image-caption match given two images and two captions. Importantly, the image pair (as well as the caption pair) contains minimal changes, i.e., between the two images (as well as between the two captions), only one aspect changes at a time from among the following possible types of changes: object, attribute, count, and spatial relation. These four types of minimal changes are specifically designed to test the models' understanding of objects, attributes of objects (such as color, material, shape), counts of objects, and spatial relationships between objects. To curate our benchmark, we built an automatic pipeline using large language models and diffusion models, followed by a rigorous 4-step verification process by human annotators. Empirical experiments reveal that current VLMs exhibit notable deficiencies in understanding spatial relationships and counting abilities. Furthermore, leveraging the automated nature of our data creation process, we generate a large-scale training dataset, which we use to finetune CLIP (a foundational VLM) and Idefics2 (a multimodal large language model). Our findings show that both these models benefit significantly from fine-tuning on this data, as evident by marked improvements in fine-grained understanding across a wide range of benchmarks. Additionally, such fine-tuning improves CLIP's general image-text alignment capabilities too. All resources including the benchmark, the training data, and the finetuned model checkpoints will be released.
Three-dimensional reconstruction is a fundamental problem in robotics perception. We examine the problem of active view selection to perform… (see more) 3D Gaussian Splatting reconstructions with as few input images as possible. Although 3D Gaussian Splatting has made significant progress in image rendering and 3D reconstruction, the quality of the reconstruction is strongly impacted by the selection of 2D images and the estimation of camera poses through Structure-from-Motion (SfM) algorithms. Current methods to select views that rely on uncertainties from occlusions, depth ambiguities, or neural network predictions directly are insufficient to handle the issue and struggle to generalize to new scenes. By ranking the potential views in the frequency domain, we are able to effectively estimate the potential information gain of new viewpoints without ground truth data. By overcoming current constraints on model architecture and efficacy, our method achieves state-of-the-art results in view selection, demonstrating its potential for efficient image-based 3D reconstruction.
Rationale The blood pressure value below which the benefits of vasopressors clearly outweigh their disadvantages is uncertain. Objectives Th… (see more)e main objective of this analysis was to investigate the statistical properties and potential utility of indices estimating the vasopressor dose-rates as a function of blood pressure values over time. Methods In this single-center observational study, we collected blood pressure values from intensive care unit (ICU) monitors and norepinephrine dose-rates from infusion pumps corresponding to a derivation and a validation cohort. Patients included in each cohort were 18 years or older and received norepinephrine in the ICU. We defined and derived indices corresponding to vasopressor therapy above (>65 mmHg) and below (60 mmHg) targets. We report the distribution of both indices over time from both cohorts as well as their associations with hospital mortal
Rationale The blood pressure value below which the benefits of vasopressors clearly outweigh their disadvantages is uncertain. Objectives Th… (see more)e main objective of this analysis was to investigate the statistical properties and potential utility of indices estimating the vasopressor dose-rates as a function of blood pressure values over time. Methods In this single-center observational study, we collected blood pressure values from intensive care unit (ICU) monitors and norepinephrine dose-rates from infusion pumps corresponding to a derivation and a validation cohort. Patients included in each cohort were 18 years or older and received norepinephrine in the ICU. We defined and derived indices corresponding to vasopressor therapy above (>65 mmHg) and below (60 mmHg) targets. We report the distribution of both indices over time from both cohorts as well as their associations with hospital mortal
One of the most fundamental laws of physics is the principle of least action. Motivated by its predictive power, we introduce a neuronal lea… (see more)st-action principle for cortical processing of sensory streams to produce appropriate behavioural outputs in real time. The principle postulates that the voltage dynamics of cortical pyramidal neurons prospectively minimizes the local somato-dendritic mismatch error within individual neurons. For output neurons, the principle implies minimizing an instantaneous behavioural error. For deep network neurons, it implies the prospective firing to overcome integration delays and correct for possible output errors right in time. The neuron-specific errors are extracted in the apical dendrites of pyramidal neurons through a cortical microcircuit that tries to explain away the feedback from the periphery, and correct the trajectory on the fly. Any motor output is in a moving equilibrium with the sensory input and the motor feedback during the ongoing sensory-motor transform. Online synaptic plasticity reduces the somato-dendritic mismatch error within each cortical neuron and performs gradient descent on the output cost at any moment in time. The neuronal least-action principle offers an axiomatic framework to derive local neuronal and synaptic laws for global real-time computation and learning in the brain.
One of the most fundamental laws of physics is the principle of least action. Motivated by its predictive power, we introduce a neuronal lea… (see more)st-action principle for cortical processing of sensory streams to produce appropriate behavioural outputs in real time. The principle postulates that the voltage dynamics of cortical pyramidal neurons prospectively minimizes the local somato-dendritic mismatch error within individual neurons. For output neurons, the principle implies minimizing an instantaneous behavioural error. For deep network neurons, it implies the prospective firing to overcome integration delays and correct for possible output errors right in time. The neuron-specific errors are extracted in the apical dendrites of pyramidal neurons through a cortical microcircuit that tries to explain away the feedback from the periphery, and correct the trajectory on the fly. Any motor output is in a moving equilibrium with the sensory input and the motor feedback during the ongoing sensory-motor transform. Online synaptic plasticity reduces the somato-dendritic mismatch error within each cortical neuron and performs gradient descent on the output cost at any moment in time. The neuronal least-action principle offers an axiomatic framework to derive local neuronal and synaptic laws for global real-time computation and learning in the brain.
Spurious correlations are a major source of errors for machine learning models, in particular when aiming for group-level fairness. It has b… (see more)een recently shown that a powerful approach to combat spurious correlations is to re-train the last layer on a balanced validation dataset, isolating robust features for the predictor. However, key attributes can sometimes be discarded by neural networks towards the last layer. In this work, we thus consider retraining a classifier on a set of features derived from all layers. We utilize a recently proposed feature selection strategy to select unbiased features from all the layers. We observe this approach gives significant improvements in worst-group accuracy on several standard benchmarks.
