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Researcher profile

Michael Wand

Michael Wand contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Computer VisionMachine LearningGraphicscond-mat.softeess.IVphysics.chem-phphysics.comp-ph

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Published work

5 published item(s)

preprint2026arXiv

Discretizing Group-Convolutional Neural Networks for 3D Geometry in Feature Space

Group-convolutional neural networks (GCNNs) are among the most important methods for introducing symmetry as an inductive bias in deep learning: In each linear layer, GCNNs sample a transformation group $G$ densely and correlate data and filters in different poses (with suitable anti-aliasing for steerable GCNNs) to maintain equivariance with respect to $G$. Unfortunately, applying filters to many data items resulting from this sampling is expensive (even for translations alone, i.e., in ordinary CNNs), and costs grow exponentially with increasing degrees of freedom (such as translations and rotations in 3D), which often hinders practical applications. In this paper, we propose sampling in feature space, i.e., replacing geometrically dense samples with representative samples selected by feature similarity. This decouples geometric resolution from memory and processing costs during training and inference, providing a novel way to trade off computational effort and accuracy. Our main empirical finding is that a coarse feature-space sampling already preserves classification accuracy remarkably well, which permits precomputation based on geometric similarity, accelerating the training of equivariant 3D classifiers substantially.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Tensor Channel Equivariant Graph Neural Networks for Molecular Polarizability Prediction

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2 tensor channels aligned with the decomposition of polarizability into isotropic and anisotropic components. In contrast to approaches that construct tensor outputs only at readout, our model propagates tensor structure throughout message passing using geometrically motivated tensor bases. This yields a target-aligned architecture for tensor-valued molecular prediction. On optimized QM7-X geometries, the proposed model achieves lower full-tensor and anisotropic error than both a PaiNN-style readout baseline and a dielectric MACE baseline under matched training conditions and at nearly identical parameter count. In this controlled setting, it also outperforms MACE while remaining substantially faster at inference. Ablation studies show that the gain does not arise from increased capacity alone, but from the combination of explicit tensor propagation and a traceless target parameterization matched to the anisotropic part of the polarizability tensor. Among the tensor bases considered, the strongest results are obtained from interactions between learned directional features, indicating that these are particularly effective for modeling molecular polarizability. Rotational equivariance tests further confirm that all compared models are numerically equivariant, so the observed improvements are attributable to better learning of the target tensor itself. Overall, our results show that for structured tensor-valued targets, propagating target-aligned tensor features can outperform both readout-only tensor construction and a more general higher-order equivariant model in the present training setting.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Adversarial Reverse Mapping of Equilibrated Condensed-Phase Molecular Structures

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reverse mapping by using the coarse-grained structure as a conditional input. We apply our method to a challenging condensed-phase polymeric system. We observe that the model trained in a melt has remarkable transferability to the crystalline phase. The combination of data-driven and physics-based aspects of our architecture help reach temperature transferability with only limited training data.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Deep Non-Line-of-Sight Reconstruction

The recent years have seen a surge of interest in methods for imaging beyond the direct line of sight. The most prominent techniques rely on time-resolved optical impulse responses, obtained by illuminating a diffuse wall with an ultrashort light pulse and observing multi-bounce indirect reflections with an ultrafast time-resolved imager. Reconstruction of geometry from such data, however, is a complex non-linear inverse problem that comes with substantial computational demands. In this paper, we employ convolutional feed-forward networks for solving the reconstruction problem efficiently while maintaining good reconstruction quality. Specifically, we devise a tailored autoencoder architecture, trained end-to-end, that maps transient images directly to a depth map representation. Training is done using an efficient transient renderer for diffuse three-bounce indirect light transport that enables the quick generation of large amounts of training data for the network. We examine the performance of our method on a variety of synthetic and experimental datasets and its dependency on the choice of training data and augmentation strategies, as well as architectural features. We demonstrate that our feed-forward network, even though it is trained solely on synthetic data, generalizes to measured data from SPAD sensors and is able to obtain results that are competitive with model-based reconstruction methods.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

A Low-Dimensional Representation for Robust Partial Isometric Correspondences Computation

Intrinsic isometric shape matching has become the standard approach for pose invariant correspondence estimation among deformable shapes. Most existing approaches assume global consistency, i.e., the metric structure of the whole manifold must not change significantly. While global isometric matching is well understood, only a few heuristic solutions are known for partial matching. Partial matching is particularly important for robustness to topological noise (incomplete data and contacts), which is a common problem in real-world 3D scanner data. In this paper, we introduce a new approach to partial, intrinsic isometric matching. Our method is based on the observation that isometries are fully determined by purely local information: a map of a single point and its tangent space fixes an isometry for both global and the partial maps. From this idea, we develop a new representation for partial isometric maps based on equivalence classes of correspondences between pairs of points and their tangent spaces. From this, we derive a local propagation algorithm that find such mappings efficiently. In contrast to previous heuristics based on RANSAC or expectation maximization, our method is based on a simple and sound theoretical model and fully deterministic. We apply our approach to register partial point clouds and compare it to the state-of-the-art methods, where we obtain significant improvements over global methods for real-world data and stronger guarantees than previous heuristic partial matching algorithms.

0 citations0 reviewsNo code linkedOpen access