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.
PAM models generate dependent random distributions across groups with overlapping clusters.
Paper analyzes the free energy of CNNs with skip connections in Bayesian learning.
Skip connections make adversarial examples more transferable in ResNets.
Self-supervised skip-tree training improves mathematical reasoning in language models.
TabSODA improves imputation of surveys with skips and ordinal data.
The paper proves skip connections help neural networks avoid shallow local minima.
Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule properties, however, because of the heavy computational cost, it is difficult to search a…
This paper examines how skip connections prevent rank collapse in sequence models.
While increasingly deep networks are still in general desired for achieving state-of-the-art performance, for many specific inputs a simpler network might already suffice. Existing works exploited this observation by learning to skip convolutional layers in an input-dependent manner. However, we argue their binary deci…
Boost-and-Skip generates minority samples without guidance, faster and more effectively.
New insights into GNN optimization reveal skip connections and depth accelerate training.
Unified theory linking atom-centered and message-passing models for molecular properties.
Corrected CBOW performs similarly to Skip-gram.
This work analyzes how bottleneck layers and skip connections affect linear denoising autoencoders' generalization.
The atomic swap protocol allows for the exchange of cryptocurrencies on different blockchains without the need to trust a third-party. However, market participants who desire to hold derivative assets such as options or futures would also benefit from trustless exchange. In this paper I propose the atomic swaption, whi…
DenseNets introduce concatenation-type skip connections that achieve state-of-the-art accuracy in several computer vision tasks. In this paper, we reveal that the topology of the concatenation-type skip connections is closely related to the gradient propagation which, in turn, enables a predictable behavior of DNNs' te…
DARTS- improves robustness by factoring out skip connections' advantage.
New features for quantum calculations learn N-center Hamiltonian matrix elements.
Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical data. Here we show that the performance of graph convolutional networks (GCNs) for…
Variational autoencoders learn distributions of high-dimensional data. They model data with a deep latent-variable model and then fit the model by maximizing a lower bound of the log marginal likelihood. VAEs can capture complex distributions, but they can also suffer from an issue known as "latent variable collapse," …
We show that the skip-gram formulation of word2vec trained with negative sampling is equivalent to a weighted logistic PCA. This connection allows us to better understand the objective, compare it to other word embedding methods, and extend it to higher dimensional models.
Paper explores variable skipping to speed up range density estimation.
Study compares atom representations in graph neural networks for molecular properties.
Neural network learns atomic coordinates from Patterson maps in a simplified case.
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models a…
Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of organic molecules. Our resulting models learn the difference between low…
We prove that the introduction of the class of geometrically atomic bundle maps by Harvey and Lawson in their theory of singular connections is not necessary because an arbitrary map satisfies the conditions of geometric atomicity.
Theory explains why DARTS favors deep architectures over shallow ones.
We introduce a novel class of localized atomic environment representations, based upon the Coulomb matrix. By combining these functions with the Gaussian approximation potential approach, we present LC-GAP, a new system for generating atomic potentials through machine learning (ML). Tests on the QM7, QM7b and GDB9 biom…
Generates low-dimensional node vectors for graphs with privacy while preserving structural preferences.
Non-atomic arbitrage exploits price differences on Ethereum and other blockchains, accounting for over 10% of Ethereum's block value.
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network to build 2D compounds and layered structures atom by atom. The algorithm takes …
Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient processing and interpretation of large volumes of data remain challenging, especi…
Simplified Bayesian neural networks reduce model complexity and improve interpretability.
Distributed model training suffers from communication overheads due to frequent gradient updates transmitted between compute nodes. To mitigate these overheads, several studies propose the use of sparsified stochastic gradients. We argue that these are facets of a general sparsification method that can operate on any p…
Study on autoencoder denoising in high dimensions.
Unified approach to invariants in equivariant geometry.
This paper explains GCNs using NTKs and improves their performance.
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems fr…
This paper introduces a new nonlinear dictionary learning method for histograms in the probability simplex. The method leverages optimal transport theory, in the sense that our aim is to reconstruct histograms using so-called displacement interpolations (a.k.a. Wasserstein barycenters) between dictionary atoms; such at…
Develops conformal Bayes for two-sided censored Gaussian regression under label shift.
Machine learning is often used in virtual screening to find compounds that are pharmacologically active on a target protein. The weave module is a type of graph convolutional deep neural network that uses not only features focusing on atoms alone (atom features) but also features focusing on atom pairs (pair features);…
Backpropagation is the workhorse of deep learning, however, several other biologically-motivated learning rules have been introduced, such as random feedback alignment and difference target propagation. None of these methods have produced a competitive performance against backpropagation. In this paper, we show that bi…
In many signal processing applications, the aim is to reconstruct a signal that has a simple representation with respect to a certain basis or frame. Fundamental elements of the basis known as "atoms" allow us to define "atomic norms" that can be used to formulate convex regularizations for the reconstruction problem. …
Geometric GNNs model 3D atomic systems with rotations and translations.
Proposes an algorithm for infinite-dimensional sparse learning in system identification.
In this work, we extend the SchNet architecture by using weighted skip connections to assemble the final representation. This enables us to study the relative importance of each interaction block for property prediction. We demonstrate on both the QM9 and MD17 dataset that their relative weighting depends strongly on t…
A new method learns dynamic graph representations from time-varying data.