3D neural network models atomistic potentials in complex alloys.
problem Designing robust atomistic potentials for complex alloys is computationally expensive and time-consuming.
method Voxelized atomic configurations and 3D convolutional neural networks to learn atomic interactions.
result 3D convolutional neural networks effectively model atomistic potentials in complex alloys.
Graph neural networks fail to distinguish certain 3D atom configurations.
problem Graph neural networks (GNN) fail to distinguish certain 3D atom configurations.
method Construction of degenerate 3D atom configurations that are indistinguishable by first-order GNNs.
result First-order GNNs are incomplete for 3D atom configurations.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
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.
Ancient grain boundaries resemble atoms in their formation and properties.
problem Understanding the formation and properties of ancient grain boundaries.
method Analyzing ancient grain boundaries as analogous to atoms and using geometric flow techniques.
result New examples of convex ancient and translating solutions to mean curvature flow.
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…
DiAMoNDBack models protein backmapping from coarse-grained Cα traces.
problem Restoring all-atom details from coarse-grained protein representations.
method Autoregressive denoising diffusion model for residue-by-residue backmapping.
result Achieves state-of-the-art reconstruction performance in diverse applications.
Differentiable voxelization for 3D meshes with GPU acceleration.
problem Efficient and accurate voxelization of 3D meshes.
method Differentiable voxelization using winding number and solid angles, with GPU acceleration and neural network deformation.
result State-of-the-art performance in accuracy and efficiency on the ShapeNet dataset.
Paper presents voxel graph operators for vector data models.
problem Efficient conversion and analysis of geometric models.
method Topological voxelization, graph construction, differential operator derivation.
result Discrete differential and integral operators from voxel complexes.
Study on planar graph braid groups' second homology.
problem Characterize the second homology of planar graph braid groups.
method Analyzing configuration spaces of planar graphs under specific operations.
result The second homology is generated by three specific graphs.
When working with three-dimensional data, choice of representation is key. We explore voxel-based models, and present evidence for the viability of voxellated representations in applications including shape modeling and object classification. Our key contributions are methods for training voxel-based variational autoen…
3D object recognition accuracy can be improved by learning the multi-scale spatial features from 3D spatial geometric representations of objects such as point clouds, 3D models, surfaces, and RGB-D data. Current deep learning approaches learn such features either using structured data representations (voxel grids and o…
Macromolecular and biomolecular folding landscapes typically contain high free energy barriers that impede efficient sampling of configurational space by standard molecular dynamics simulation. Biased sampling can artificially drive the simulation along pre-specified collective variables (CVs), but success depends crit…
Voxel-FPN detects 3D objects from point clouds using raw LIDAR data.
problem 3D object detection in point cloud data for autonomous driving.
method Bottom-up voxel extraction and top-down feature fusion.
result Voxel-FPN outperforms baselines on the KITTI-3D benchmark.
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.
Complex activity recognition is challenging due to the inherent uncertainty and diversity of performing a complex activity. Normally, each instance of a complex activity has its own configuration of atomic actions and their temporal dependencies. We propose in this paper an atomic action-based Bayesian model that const…
Deep neural network generates molecular structures close to equilibrium.
problem Discovery of atomistic systems with desirable properties.
method Autoregressive, convolutional deep neural network architecture.
result Model generates molecules close to equilibrium for C7O2H10 isomers.
The abstract formulates and proves a categorification of Robertson's conjecture.
problem The homology of graph braid groups and their universal finite generation.
method Categorification of Robertson's conjecture and analysis of configuration spaces of graphs.
result Existence of a finite list of atomic graphs generating the homology of configuration spaces of graphs.
DeepFDR uses deep learning for better FDR control in neuroimaging data.
problem Spatial dependence among voxel-based tests in neuroimaging data.
method DeepFDR leverages unsupervised deep learning-based image segmentation.
result DeepFDR outperforms existing methods in FDR control and computational efficiency.
In this paper, we consider voxel selection for functional Magnetic Resonance Imaging (fMRI) brain data with the aim of finding a more complete set of probably correlated discriminative voxels, thus improving interpretation of the discovered potential biomarkers. The main difficulty in doing this is an extremely high di…
New method generates equilibrium glass configurations efficiently.
problem Sampling equilibrium configurations of amorphous materials is slow and difficult.
method Riemannian stochastic interpolation framework combining Riemannian stochastic interpolant and equivariant flow matching.
result Enforcing geometric and symmetry constraints significantly improves generative performance.
The distribution of absorbed dose in radionuclide therapy with Lu177 can be approximated by convolving an image of the time-integrated activity distribution with a dose voxel kernel representing different tissue types. This fast but inaccurate approximation is unsuitable for personalised dosimetry because it negle…
Graph neural networks predict solid-state NMR parameters from atomic structures.
problem Efficiently predicting NMR parameters from atomic structures for complex materials.
method Graph neural networks applied to tensor quantities for anisotropic magnetic shielding and electric field gradient.
result Improved accuracy in predicting NMR properties from diverse and complex materials.
New method uses geometric moments for accurate machine learning potentials.
problem Creating high-dimensional potential energy surfaces efficiently.
method Feed-forward neural networks with invariant local molecular descriptors based on geometric moments.
result Accuracy comparable to established models, high efficiency.
Machine learning predicts electronic density of states for condensed matter.
problem Predicting the electronic density of states (DOS) in complex condensed matter systems.
method Developed a machine learning framework to predict DOS from density functional theory data, considering geometric configurations of atoms.
result Demonstrated the model's effectiveness in predicting DOS and its components for various silicon configurations.
Proposes a multi-resolution model for prostate cancer classification using mpMRI.
problem Improving voxel-wise classification of prostate cancer using multi-parametric MRI data.
method Multi-resolution Super Learner framework combining local base learners at multiple resolutions and spatial Gaussian kernel smoothing.
result Enhanced voxel-wise classification of prostate cancer status and clinical significance.
Gradient-based training and pruning for radial basis function networks in materials physics.
problem Interpretable and robust machine learning for materials physics problems.
method Gradient-based training and pruning of radial basis function networks with closed-form optimization criteria.
result Pruned models provide compact and interpretable versions of larger models, offering insights into atom-level migration processes.
Equivariant flows sample symmetric multi-body systems like proteins.
problem Sampling symmetric multi-body systems like proteins with strong interactions.
method Developed equivariant flows that respect the symmetries of the energy function.
result Equivariant flows can sample new configurations not possible with non-equivariant flows.
HAL accelerates the generation of training sets for accurate interatomic potentials.
problem Generating accurate and transferable interatomic potentials is time-consuming and requires expert input.
method HAL framework using a physically motivated sampler with a biasing term to drive high uncertainty configurations.
result HAL-generated training databases for alloys and polymers predict macroscopic properties with high accuracy.
TeaNet uses GCNs to model complex atomic interactions inspired by electronic relaxation.
problem Creating a universal interatomic potential for all elements.
method Tensor-embedded atom network (TeaNet) using graph convolutional neural networks (GCNs).
result TeaNet achieves good performance (19 meV/atom) for structures and reactions involving elements from H to Ar.
In many human brain network studies, we do not have sufficient number (n) of images relative to the number (p) of voxels due to the prohibitively expensive cost of scanning enough subjects. Thus, brain network models usually suffer the small-n large-p problem. Such a problem is often remedied by sparse network models, …
fMRI analysis classifies autobiographical memory valence across individuals.
problem Classifying valence of autobiographical memories across different participants.
method Feature selection (ReliefF) combined with boosting methods applied to voxel space data.
result Classification accuracy of 62% in cross-participant setting, significantly higher than previous results.
A relatively recent advance in cognitive neuroscience has been multi-voxel pattern analysis (MVPA), which enables researchers to decode brain states and/or the type of information represented in the brain during a cognitive operation. MVPA methods utilize machine learning algorithms to distinguish among types of inform…
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.
3D convolutional neural networks (3D-CNN) have been used for object recognition based on the voxelized shape of an object. In this paper, we present a 3D-CNN based method to learn distinct local geometric features of interest within an object. In this context, the voxelized representation may not be sufficient to captu…
Tab2vox converts tabular data into 3D images for improved demand forecasting.
problem Forecasting demand influenced by multi-level causes and large volatility.
method Tab2vox neural architecture search (NAS) model to convert tabular data into 3D voxel images for 3D CNN forecasting.
result 3D CNN forecasting model outperforms existing tabular data techniques.
ShotgunCSP predicts crystal structures using machine learning, achieving high accuracy with minimal computation.
problem Predicting stable or metastable crystal structures of large systems.
method Noniterative screening using transfer learning and generative models.
result ShotgunCSP achieves 93.3% accuracy in benchmark tests with 90 different crystal structures.
Improved fMRI activation detection for single-subject studies.
problem Challenges in detecting activation in low-signal fMRI studies.
method Model-based approach using MixfMRI R package.
result Reliable activation detection in single-subject fMRI studies.
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…
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.
Diffusion MRI (dMRI) provides the ability to reconstruct neuronal fibers in the brain, in vivo, by measuring water diffusion along angular gradient directions in q-space. High angular resolution diffusion imaging (HARDI) can produce better estimates of fiber orientation than the popularly used diffusion tens…
We propose a globally convergent alternating minimization (AM) algorithm for image reconstruction in transmission tomography, which extends automatic relevance determination (ARD) to Poisson noise models with Beer's law. The algorithm promotes solutions that are sparse in the pixel/voxel-differences domain by introduci…
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.
Deep learning wave function improves quantum chemistry calculations.
problem Solving the electronic Schrödinger equation for complex molecules is computationally expensive.
method PauliNet, a deep learning wave function ansatz that incorporates physics and is trained with VMC.
result PauliNet achieves nearly exact solutions and outperforms other methods for various molecules.
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.