Optimizes atomic descriptors to reduce redundancy and improve machine learning models.
problem Redundant descriptors in atomistic machine learning models increase computational burden and limit model expressivity.
method Employing techniques from pattern recognition, we refine and augment existing atomistic representations to produce optimal sets of descriptors.
result New architectures recognize up to 5-body patterns with low computational cost and high accuracy.
Paper improves dictionary learning by addressing local and global coherence issues.
problem Improving dictionary learning by addressing local and global coherence issues.
method The paper uses the ITKrM algorithm to prove contraction under relaxed conditions and proposes replacing bad dictionaries with carefully designed candidates.
result The adaptive version of ITKrM can recover a generating dictionary from randomly initialized dictionaries of various sizes and learn meaningful dictionaries on image data.
Unified theory linking atom-centered and message-passing models for molecular properties.
problem Combining atom-centered and message-passing models for accurate molecular property prediction.
method Generalizing ACDC framework to include multi-centered information, providing a complete linear basis for regression.
result Unified understanding of atom-centered and message-passing models, providing a coherent foundation.
Paper develops a method to approximate Markov chains with fewer states.
problem Identifying the state aggregation structure of Markov chains with fewer states.
method Proposes a convex optimization problem with a nonnegative factorization approach.
result The method likely converges to the global solution and outperforms existing methods.
Proposes atomic swaptions for trustless cryptocurrency derivatives.
problem Lack of trustless derivatives for cryptocurrency exchanges.
method Extends atomic swap protocol to include derivatives without oracles.
result Atomic swaptions enable trustless exchange of derivative assets.
Researchers use manifold learning to analyze 4D-STEM data of graphene, revealing atomic structure details.
problem Challenges in processing and interpreting large 4D-STEM datasets, especially for light materials.
method Data-driven manifold learning approaches for visualization and exploration of 4D-STEM datasets.
result Extracted patterns relate to individual atom sites and sublattice structures, effectively discriminating single dopant anomalies.
Machine learning predicts atomization energies accurately from low-fidelity calculations.
problem Predicting accurate atomization energies of organic molecules efficiently.
method Machine learning models trained on low-fidelity B3LYP energies to predict high-fidelity G4MP2 energies.
result Predicted G4MP2 atomization energies within 0.012 eV for molecules with 10-14 heavy atoms.
New features for quantum calculations learn N-center Hamiltonian matrix elements.
problem Quantum calculations need features for N-center Hamiltonians, not just atom-centered ones.
method Developed fully equivariant N-center features for machine learning.
result Learned matrix elements of N-center Hamiltonians efficiently.
Neural network learns atomic coordinates from Patterson maps in a simplified case.
problem Training a neural network to infer atomic coordinates from Patterson maps.
method Synthetic data training, centering output maps, removing centrosymmetric inversion, and adding empty space.
result The network can generalize to infer atom positions from Patterson maps not in the training set.
Study compares atom representations in graph neural networks for molecular properties.
problem Incorrect attribution of results in molecular property prediction due to varying atom features.
method Evaluated multiple atom representations on free energy, solubility, and metabolic stability predictions.
result Different atom representations can lead to varying predictive performance in graph neural networks.
New method quantifies multivariate redundancy using maximum entropy decompositions.
problem Elusive multivariate measures of redundancy that comply with nonnegativity and axioms.
method Maximum entropy framework, rooted tree-based decompositions of mutual information.
result Quantifies different multivariate redundancy contributions.
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…
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.
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…
ASLA learns atomic structures using neural networks and reinforcement learning.
problem Designing materials and drugs with desired properties.
method Atomistic structure learning algorithm (ASLA) using a convolutional neural network and reinforcement learning.
result ASLA can predict optimal structural arrangements of atoms for various target properties.
PAM models generate dependent random distributions across groups with overlapping clusters.
problem Generating dependent random distributions across multiple groups.
method Atom skipping in an infinite mixture model.
result Interpretable posterior inference of cluster exclusivity and sharing.
Non-atomic arbitrage exploits price differences on Ethereum and other blockchains, accounting for over 10% of Ethereum's block value.
problem Price differences on decentralized exchanges and centralized exchanges lead to MEV.
method Analyzed non-atomic arbitrage on Ethereum's largest DEXes, identifying its prevalence and impact.
result More than 10% of Ethereum's block value is attributed to non-atomic arbitrage, involving over $132 billion.
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
problem Predicting protonation energies of oxygen atoms in bio-oil molecules for chemical upgrading.
method Site-specific graph neural network approach using iterative local nonlinear embedding.
result Effective prediction of protonation energies of individual oxygen atoms in bio-oil molecules.
ATOMO reduces communication in distributed learning by sparsifying gradients.
problem Communication overheads in distributed model training.
method ATOMO framework for atomic sparsification of stochastic gradients.
result Sparsifying singular value decomposition can lead to faster distributed training.
The paper introduces a method to explain redundancy in deep CNNs using unit impulse response.
problem Redundancy in deep CNNs leads to unnecessary computations and increased cost.
method Empirical demonstration and unit impulse response analysis to identify and quantify redundancy across layers and depth.
result Identifies and quantifies redundancy in deep CNNs, providing better insights into their internal dynamics.
Redundancy improves learning stability and generalization in structured systems.
problem Understanding redundancy in structured systems for learning and generalization.
method Developed a theoretical framework that redefines redundancy as a geometric principle unifying various measures.
result Redundancy balances structure and coupling, leading to optimal stability and generalization.
New method quantifies redundant information using information bottleneck.
problem Quantifying redundant information among multiple sources.
method Formulated as an information bottleneck problem, termed redundancy bottleneck.
result Extracts information that best predicts the target without revealing source identity.
Improved chemical predictions through compressed atomic species representations.
problem Intractable chemical space of molecules and materials.
method Introducing elemental modes for compressed representation of atomic species.
result Elemental modes enable improvements in machine learning tasks for chemical predictions.
Unified approach to invariants in equivariant geometry.
problem Constructing invariants in G-equivariant birational geometry. method Combining atom theory and modular symbols.
result Developed new geometric invariants for orbifolds and surfaces.
Improves molecular activity prediction using graph convolutional neural networks considering graph distances.
problem Predicting molecular activity using graph convolutional neural networks with improved distance representation.
method Proposed three improvements: modified graph distances, distance-dependent weight matrices, and weighted sum conversion.
result The proposed method slightly outperforms the original weave module in compound activity prediction.
Develops conformal Bayes for two-sided censored Gaussian regression under label shift.
problem Prediction under label shift with censored responses.
method Combines posterior predictive tilting with weighted conformal calibration.
result Restores marginal coverage with smaller prediction sets.
Transformers reduce redundancy by focusing on invariant relational quantities.
problem Substantial internal redundancy in Transformer models due to coordinate-dependent representations and continuous symmetries.
method Reformulate representations, attention mechanisms, and optimization dynamics in terms of invariant relational quantities, eliminating redundant degrees of freedom by construction.
result Architectures that operate directly on relational structures, providing a principled geometric framework for reducing parameter redundancy and analyzing optimization.
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.
problem Modeling 3D atomic systems with geometric graphs and machine learning.
method Invariant, equivariant, and unconstrained GNN architectures.
result Geometric GNNs leverage physical symmetries and chemical properties.
Proposes an algorithm for infinite-dimensional sparse learning in system identification.
problem System identification without known model structures.
method Atomic norm regularization and greedy algorithm for solving an infinite-dimensional group lasso problem.
result The proposed algorithm outperforms benchmark methods in impulse response fitting and pole location estimation.
Optimizes ligand binding poses using CNNs and atomic grids.
problem Improving the accuracy of docking predictions for drug discovery.
method Differentiable atomic grid representation, CNN for scoring and optimization.
result Iteratively-trained CNNs outperform single CNNs in optimizing poses.
Generative models encode and decode 3D crystal structures from a large dataset.
problem Challenges in encoding and decoding 3D crystal structures from large datasets.
method Training two neural networks on a dataset of over 120,000 crystal structures to encode and decode 3D atom positions.
result Ability to generate compressed, continuous latent space representations and decode molecules accurately.
New method learns histograms using optimal transport barycenters.
problem Nonlinear dictionary learning for histograms.
method Optimal transport theory, displacement interpolations, entropic regularization, gradient descent.
result Efficient and tractable method for nonlinear dictionary learning.
Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the mac…
New method for real-time reconstruction of sparse STEM images from non-rectangular scans.
problem Sparse sampling and non-rectangular scanning in STEM.
method General method for real-time reconstruction of sparsely sampled images from high-speed, non-invasive and diverse scanning pathways.
result Demonstrated on synthetic and experimental STEM data, achieving real-time reconstruction.
We analyzed the performance of a biologically inspired algorithm called the Corrected Projections Algorithm (CPA) when a sparseness constraint is required to unambiguously reconstruct an observed signal using atoms from an overcomplete dictionary. By changing the geometry of the estimation problem, CPA gives an analyti…
MuML models predict molecular dipole moments using atomic partial charges and dipoles.
problem Predicting molecular dipole moments accurately and efficiently.
method Combining atomic partial charges and atomic dipoles within a physically inspired ML model.
result MuML models achieve excellent transferability and accuracy, approaching DFT results at a fraction of the computational cost.
Optimizes basis for density-based atomic representations to enhance compactness and accuracy.
problem Improving the efficiency and accuracy of machine learning models for atomic properties.
method An unsupervised approach to determine the optimal basis set for atom density representations using splines.
result Optimal basis sets that encode structural information more compactly and accurately.
Study shows DNNs often extract redundant features, influenced by network size and activation function.
problem Redundancy in deep neural network features.
method Hierarchical clustering of features based on cosine distances, varying network sizes and activation functions.
result Network size and activation function are key factors in DNN redundancy.
Paper proposes redundancy-free features for zero-shot object recognition.
problem Redundant visual features degrade zero-shot object recognition.
method Project original features into a new, statistically independent space.
result RFF-GZSL achieves competitive results on benchmark datasets.
End-to-end model predicts protein interfaces from atomic coordinates.
problem Improving protein interface prediction using large datasets.
method Developed SASNet, an end-to-end learning model using only atomic coordinates.
result SASNet outperforms state-of-the-art methods trained on gold-standard data.
This work explains scaling laws as redundancy laws in deep learning.
problem The mathematical origins of scaling laws in deep learning models remain unclear.
method Kernel regression and analysis of data covariance spectra.
result Scaling laws can be explained as redundancy laws, revealing the learning curve's slope depends on data redundancy.
Recent research in off-the-grid compressed sensing (CS) has demonstrated that, under certain conditions, one can successfully recover a spectrally sparse signal from a few time-domain samples even though the dictionary is continuous. In particular, atomic norm minimization was proposed in \cite{tang2012csotg} to recove…
A new graph model HMG and neural network HMGNN improve molecule property predictions.
problem Predicting quantum mechanical properties of molecules with limited consideration of many-body interactions.
method Introducing heterogeneous molecular graphs (HMG) and building HMGNN on neural message passing scheme.
result HMGNN achieves state-of-the-art performance in 9 out of 12 tasks on the QM9 dataset.
We consider the asymptotic behavior of the implied volatility in stochastic asset price models with atoms. In such models, the asset price distribution has a singular component at zero. Examples of models with atoms include the constant elasticity of variance model, jump-to-default models, and stochastic models describ…
This study uses neural networks to solve interpolation problems with sparse, infinitely wide layers.
problem Exact data interpolation using sparse, infinitely wide neural networks.
method Atomic norm framework to derive convex hulls and equivalent convex formulations.
result Simple characterizations of convex hulls for different constraints on network weights and biases.
In signal analysis and synthesis, linear approximation theory considers a linear decomposition of any given signal in a set of atoms, collected into a so-called dictionary. Relevant sparse representations are obtained by relaxing the orthogonality condition of the atoms, yielding overcomplete dictionaries with an exten…
Normalizing flows model atomic solids without needing ground-truth samples.
problem Modeling atomic solids without ground-truth samples.
method Normalizing flows to transform a base distribution into the target solid.
result Excellent agreement between model estimates and literature values for Helmholtz free energy.