13 accepted papers
Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical scalability bottlenecks due to the explicit construction of geometric features or dense tensor products on \textit{every} edge. To overcome …
Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce biases from semi-empirical training data rather than capturin…
Protein foundation models have advanced rapidly, with most approaches falling into two dominant paradigms. Sequence-only language models (e.g., ESM-2) capture sequence semantics at scale but lack structural grounding. MSA-based predictors (e.g., AlphaFold 2/3) achieve accurate folding by exploiting…
Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tenso…
Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost—driven by high-orde…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources requ…
In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consi…
Computational simulation of chemical and biological systems using *ab initio* molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem with machine learning and fragmentation-based methods. However, the two approaches fail to give a satisfactory descrip…
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not…
We present a unified framework for camera-space 3D hand pose estimation from a single RGB image based on 3D implicit representation. As opposed to recent works, most of which first adopt holistic or pixel-level dense regression to obtain relative 3D hand pose and then follow with complex second-stag…
"We propose a method for estimating the 6DoF pose of a rigid object with an available 3D model from a single RGB image. Unlike classical correspondence-based methods which predict 3D object coordinates at pixels of the input image, the proposed method predicts 3D object coordinates at 3D query point…
3D hand pose estimation is still far from a well-solved problem mainly due to the highly nonlinear dynamics of hand pose and the difficulties of modeling its inherent structural dependencies. To address this issue, we connect this structured output learning problem with the structured modeling frame…
Despite the great progress in human motion prediction, it remains a challenging task due to the complicated structural dynamics of human behaviors. In this paper, we address this problem in three aspects. First, to capture the long-range spatial correlations and temporal dependencies, we apply a tra…