相关论文: Equivariant Atomic and Lattice Modeling Using Geom…

Crystal structure prediction is one of the major unsolved problems in materials science. Traditionally, this problem is formulated as a global optimization problem for which global search algorithms are combined with first principle free…

Point cloud normal estimation is a fundamental task in 3D geometry processing. While recent learning-based methods achieve notable advancements in normal prediction, they often overlook the critical aspect of equivariance. This results in…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

Predicting relaxed atomic structures of chemically complex materials remains a major computational challenge, particularly for high-entropy systems where traditional first-principles methods become prohibitively expensive. We introduce the…

Recent advances in deep learning and Transformers have driven major breakthroughs in robotics by employing techniques such as imitation learning, reinforcement learning, and LLM-based multimodal perception and decision-making. However,…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

Deploying deep neural networks on edge devices is often limited by the memory traffic and compute cost of dense linear operators. While quaternion neural networks improve parameter efficiency by coupling multiple channels through Hamilton…

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…

Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is still in its early stage due to challenges posed by the subtle…

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

This paper presents a novel framework combining group equivariant convolutional neural networks (G-CNNs) with equivariant-aware structured pruning to produce compact, transformation-invariant models for resource-constrained environments.…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…

The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticity tensors for inorganic crystalline compounds, however, is…

Mesh-based 3D static analysis methods have recently emerged as efficient alternatives to traditional computational numerical solvers, significantly reducing computational costs and runtime for various physics-based analyses. However, these…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

Incorporating equivariance as an inductive bias into deep learning architectures to take advantage of the data symmetry has been successful in multiple applications, such as chemistry and dynamical systems. In particular, roto-translations…