A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Paper predicts future graph structures using time series methods.
SIGMA model improves graph matching across various applications.
New neural network predicts accurate protein complex structures.
Much of the recent work on learning molecular representations has been based on Graph Convolution Networks (GCN). These models rely on local aggregation operations and can therefore miss higher-order graph properties. To remedy this, we propose Path-Augmented Graph Transformer Networks (PAGTN) that are explicitly built…
Quantum ML promises faster data analysis but faces trainability challenges.
We explore the generalization of scattering transforms from traditional (e.g., image or audio) signals to graph data, analogous to the generalization of ConvNets in geometric deep learning, and the utility of extracted graph features in graph data analysis. In particular, we focus on the capacity of these features to r…
Two new minor minimal intrinsically chiral graphs identified.
Obtaining magnetic resonance images (MRI) with high resolution and generating quantitative image-based biomarkers for assessing tissue biochemistry is crucial in clinical and research applications. How- ever, acquiring quantitative biomarkers requires high signal-to-noise ratio (SNR), which is at odds with high-resolut…
New method predicts graph structure changes over time.
Extending spatio-temporal scale limitations of models for complex atomistic systems considered in biochemistry and materials science necessitates the development of enhanced sampling methods. The potential acceleration in exploring the configurational space by enhanced sampling methods depends on the choice of collecti…
NeuroMatch efficiently matches subgraphs in large graphs using neural networks.
Non-linear systems of differential equations have attracted the interest in fields like system biology, ecology or biochemistry, due to their flexibility and their ability to describe dynamical systems. Despite the importance of such models in many branches of science they have not been the focus of systematic statisti…
Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes. We will unravel these black boxes and will demonstrate approaches to understand the learned representations which are hidden inside these models. We show how single neurons can be interpreted…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional …
New method models aptamer libraries as Boltzmann-weighted graph ensembles for better affinity predictions.
This paper tackles learning functions on manifolds using parallel distributed learning.
New method infers dynamical systems from population data.
Bayesian optimisation method targets graph classification models against adversarial attacks.
Sparse models for high-dimensional linear regression and machine learning have received substantial attention over the past two decades. Model selection, or determining which features or covariates are the best explanatory variables, is critical to the interpretability of a learned model. Much of the current literature…
A new hybrid GNN framework tackles oversmoothing in graph data.
Graphlets are defined as k-node connected induced subgraph patterns. For an undirected graph, 3-node graphlets include close triangle and open triangle. When k = 4, there are six types of graphlets, e.g., tailed-triangle and clique are two possible 4-node graphlets. The number of each graphlet, called graphlet count, i…
Drug-drug interaction (DDI) is a major cause of morbidity and mortality and a subject of intense scientific interest. Biomedical literature mining can aid DDI research by extracting evidence for large numbers of potential interactions from published literature and clinical databases. Though DDI is investigated in domai…