相关论文: Generalist Equivariant Transformer Towards 3D Mole…

The ever-increasing demands for intuitive interactions in Virtual Reality has triggered a boom in the realm of Facial Expression Recognition (FER). To address the limitations in existing approaches (e.g., narrow receptive fields and…

Although substantial efforts have been made using graph neural networks (GNNs) for AI-driven drug discovery (AIDD), effective molecular representation learning remains an open challenge, especially in the case of insufficient labeled…

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Binding affinity prediction of three-dimensional (3D) protein ligand complexes is critical for drug repositioning and virtual drug screening. Existing approaches transform a 3D protein-ligand complex to a two-dimensional (2D) graph, and…

Transformer, based on the encoder-decoder framework, has achieved state-of-the-art performance on several natural language generation tasks. The encoder maps the words in the input sentence into a sequence of hidden states, which are then…

While current face animation methods can manipulate expressions individually, they suffer from several limitations. The expressions manipulated by some motion-based facial reenactment models are crude. Other ideas modeled with facial action…

Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often…

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,…

Antibody design is valuable for therapeutic usage and biological research. Existing deep-learning-based methods encounter several key issues: 1) incomplete context for Complementarity-Determining Regions (CDRs) generation; 2) incapability…

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving…

We present a customized 3D mesh Transformer model for the pose transfer task. As the 3D pose transfer essentially is a deformation procedure dependent on the given meshes, the intuition of this work is to perceive the geometric…

Structure-based drug discovery (SBDD) is a systematic scientific process that develops new drugs by leveraging the detailed physical structure of the target protein. Recent advancements in pre-trained models for biomolecules have…

For humans, visual understanding is inherently generative: given a 3D shape, we can postulate how it would look in the world; given a 2D image, we can infer the 3D structure that likely gave rise to it. We can thus translate between the 2D…

Circuit representation learning has shown promising results in advancing the field of Electronic Design Automation (EDA). Existing models, such as DeepGate Family, primarily utilize Graph Neural Networks (GNNs) to encode circuit netlists…

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow…

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Protein representation learning is critical for numerous biological tasks. Recently, large transformer-based protein language models (pLMs) pretrained on large scale protein sequences have demonstrated significant success in sequence-based…