相关论文: Geometrical Eigen-subspace Framework Based Molecul…

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…

Kernel adaptive filtering (KAF) integrates traditional linear algorithms with kernel methods to generate nonlinear solutions in the input space. The standard approach relies on the representer theorem and the kernel trick to perform…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Three-dimensional reconstruction of atomic structure, known as atomic electron tomography (AET), has found increasing applications in materials science. The AET has been limited to very small nanoparticles due to the challenges of obtaining…

Neural networks represent more features than they have dimensions via superposition, forcing features to share representational space. Current methods decompose activations into sparse linear features but discard geometric structure. We…

This paper introduces the conformal model (an extension of the homogeneous coordinate system) for molecular geometry, where 3D space is represented within R^5 with an inner product different from the usual one. This model enables efficient…

Chemical space which encompasses all stable compounds is unfathomably large and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests that many physical quantities exhibit…

We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-structure calculations. Trained on first-principles data…

A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…

An important operation in geometry processing is finding the correspondences between pairs of shapes. The Gromov-Hausdorff distance, a measure of dissimilarity between metric spaces, has been found to be highly useful for nonrigid shape…

The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…

The basic problem of shape complementarity analysis appears fundamental to applications as diverse as mechanical design, assembly automation, robot motion planning, micro- and nano-fabrication, protein-ligand binding, and rational drug…

Exploiting internal spatial geometric constraints of sparse LiDARs is beneficial to depth completion, however, has been not explored well. This paper proposes an efficient method to learn geometry-aware embedding, which encodes the local…

We introduce a pipeline for representing a protein, or protein complex, as the union of signed distance functions (SDFs) by representing each atom as a sphere with the appropriate radius. While this idea has been used previously as a way to…

Atomic electron tomography (AET) enables the determination of 3D atomic structures by acquiring a sequence of 2D tomographic projection measurements of a particle and then computationally solving for its underlying 3D representation.…

The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…

Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. The quality of the embeddings is usually determined by how well the geometry…

We present a model, based on symmetry and geometry, for proteins. Using elementary ideas from mathematics and physics, we derive the geometries of discrete helices and sheets. We postulate a compatible solvent-mediated emergent pairwise…