17 accepted papers
In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for modeling high-order relationships, a capability that conventional…
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…
Demand for 2K video synthesis is rising with increasing consumer expectations for ultra-clear visuals.While diffusion transformers (DiTs) have demonstrated remarkable capabilities in high-quality video generation, scaling them to 2K resolution remains computationally prohibitive due to quadratic gro…
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…
"The traditional image inpainting task aims to restore corrupted regions by referencing surrounding background and foreground. However, the object erasure task, which is in increasing demand, aims to erase objects and generate harmonious background. Previous GAN-based inpainting methods struggle wit…
Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this challenge, we introduce **Neural P$^3$M**, a versatile enhancer of g…
Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for training. In this work, we highlight that Hamiltonian predict…
Ultra-high-resolution image generation poses great challenges, such as increased semantic planning complexity and detail synthesis difficulties, alongside substantial training resource demands. We present UltraPixel, a novel architecture utilizing cascade diffusion models to generate high-quality im…
Pre-training a vison-language model and then fine-tuning it on downstream tasks have become a popular paradigm. However, pre-trained vison-language models with the Transformer architecture usually take long inference time. Knowledge distillation has been an efficient technique to transfer the capabi…
Machine learning force fields (MLFFs) have instigated a groundbreaking shift in molecular dynamics (MD) simulations across a wide range of fields, such as physics, chemistry, biology, and materials science. Incorporating higher order many-body interactions can enhance the expressiveness and accuracy…
The widespread adoption of Transformer architectures in various data modalities has opened new avenues for the applications in molecular modeling. Nevertheless, it remains elusive that whether the Transformer-based architecture can do molecular modeling as good as equivariant GNNs. In this paper,…
Video-Language Pre-training (VLP) has become one of the most popular research topics in deep learning. However, compared to image-language pre-training, VLP has lagged far behind due to the lack of large amounts of video-text pairs. In this work, we train a VLP model with a hybrid of image-text and…
Text-video retrieval is a fundamental task with high practical value in multi-modal research. Inspired by the great success of pre-trained image-text models with large-scale data, such as CLIP, many methods are proposed to transfer the strong representation learning capability of CLIP to text-video…
Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this sy…
Proteins are the main machinery of life and protein functions are largely determined by their 3D structures. The measurement of the pairwise proximity between amino acids of a protein, known as inter-residue contact map, well characterizes the structural information of a protein. Protein contact pre…