24 accepted papers
Electronic structure predictions are relevant for a wide range of applications, from drug discovery to materials science. Since the cost of purely quantum mechanical methods can be prohibitive, machine learning surrogates are used to predict the result of these calculations. This work introduces the…
Massive training datasets are fueling the astounding progress in molecular machine learning. Since these datasets are typically generated with computational chemistry codes which do not randomize pose, the resulting geometries are usually not randomly oriented. While cheminformaticians are well awar…
In numerous applications of geometric deep learning, the studied systems exhibit spatial symmetries and it is desirable to enforce these. For the symmetry of global rotations and reflections, this means that the model should be equivariant with respect to the transformations that form the group of $…
Lorentz-equivariant neural networks are becoming the leading architectures for high-energy physics. Current implementations rely on specialized layers, limiting architectural choices. We introduce Lorentz Local Canonicalization (LLoCa), a general framework that renders any backbone network exactly…
Large Language Models (LLMs) have revolutionised natural language processing, exhibiting impressive human-like capabilities. In particular, LLMs are capable of "lying", knowingly outputting false statements. Hence, it is of interest and importance to develop methods to detect when LLMs lie. Indeed,…
Neighbor embedding methods $t$-SNE and UMAP are the de facto standard for visualizing high-dimensional datasets. Motivated from entirely different viewpoints, their loss functions appear to be unrelated. In practice, they yield strongly differing embeddings and can suggest conflicting interpretation…
Visualization is a crucial step in exploratory data analysis. One possible approach is to train an autoencoder with low-dimensional latent space. Large network depth and width can help unfolding the data. However, such expressive networks can achieve low reconstruction error even when the latent rep…
Classifying all cells in an organ is a relevant and difficult problem from plant developmental biology. We here abstract the problem into a new benchmark for node classification in a geo-referenced graph. Solving it requires learning the spatial layout of the organ including symmetries. To allow the…
We propose a theoretical framework that generalizes simple and fast algorithms for hierarchical agglomerative clustering to weighted graphs with both attractive and repulsive interactions between the nodes. This framework defines GASP, a Generalized Algorithm for Signed graph Partitioning, and allow…
Branched optimal transport (BOT) is a generalization of optimal transport in which transportation costs along an edge are subadditive. This subadditivity models an increase in transport efficiency when shipping mass along the same route, favoring branched transportation networks. We here study the N…
The Probabilistic Watershed is a semi-supervised learning algorithm applied on undirected graphs. Given a set of labeled nodes (seeds), it defines a Gibbs probability distribution over all possible spanning forests disconnecting the seeds. It calculates, for every node, the probability of sampling a…
The minimum graph cut and minimum s-t-cut problems are important primitives in the modeling of combinatorial problems in computer science, including in computer vision and machine learning. Some of the most efficient algorithms for finding global minimum cuts are randomized algorithms based on Karge…
UMAP has supplanted $t$-SNE as state-of-the-art for visualizing high-dimensional datasets in many disciplines, but the reason for its success is not well understood. In this work, we investigate UMAP's sampling based optimization scheme in detail. We derive UMAP's true loss function in closed form a…
Semantic instance segmentation is the task of simultaneously partitioning an image into distinct segments while associating each pixel with a class label. In commonly used pipelines, segmentation and label assignment are solved separately since joint optimization is computationally expensive. We pro…
We present an end-to-end learned algorithm for seeded segmentation. Our method is based on the Random Walker algorithm, where we predict the edge weights of the un- derlying graph using a convolutional neural network. This can be interpreted as learning context-dependent diffusiv- ities for a linear…
Neuronal assemblies, loosely defined as subsets of neurons with reoccurring spatio-temporally coordinated activation patterns, or "motifs", are thought to be building blocks of neural representations and information processing. We here propose LeMoNADe, a new exploratory data analysis method that fa…
The seeded Watershed algorithm / minimax semi-supervised learning on a graph computes a minimum spanning forest which connects every pixel / unlabeled node to a seed / labeled node. We propose instead to consider all possible spanning forests and calculate, for every node, the probability of sampli…
We propose a new Bayesian Neural Net formulation that affords variational inference for which the evidence lower bound is analytically tractable subject to a tight approximation. We achieve this tractability by (i) decomposing ReLU nonlinearities into the product of an identity and a Heaviside step…
In many machine learning tasks it is desirable that a model's prediction transforms in an equivariant way under transformations of its input. Convolutional neural networks (CNNs) implement translational equivariance by construction; for other transformations, however, they are compelled to learn the…
Many applications require learning classifiers or regressors that are both accurate and cheap to evaluate. Prediction cost can be drastically reduced if the learned predictor is constructed such that on the majority of the inputs, it uses cheap features and fast evaluations. The main challenge is to…
Cell assemblies, originally proposed by Donald Hebb (1949), are subsets of neurons firing in a temporally coordinated way that gives rise to repeated motifs supposed to underly neural representations and information processing. Although Hebb's original proposal dates back many decades, the detection…
Gaussian Processes (GPs) are effective Bayesian predictors. We here show for the first time that instance labels of a GP classifier can be inferred in the multiple instance learning (MIL) setting using variational Bayes. We achieve this via a new construction of the bag likelihood that assumes a lar…
We propose a new way to train a structured output prediction model. More specifically, we train nonlinear data terms in a Gaussian Conditional Random Field (GCRF) by a generalized version of gradient boosting. The approach is evaluated on three challenging regression benchmarks: vessel detection, s…
Correlation clustering, or multicut partitioning, is widely used in image segmentation for partitioning an undirected graph or image with positive and negative edge weights such that the sum of cut edge weights is minimized. Due to its NP-hardness, exact solvers do not scale and approximative solve…