相关论文: Score-based 3D molecule generation with neural fie…

Structure-based drug design, i.e., finding molecules with high affinities to the target protein pocket, is one of the most critical tasks in drug discovery. Traditional solutions, like virtual screening, require exhaustively searching on a…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…

In this paper, we introduce a novel framework for memory-efficient and privacy-preserving continual learning in 3D object classification. Unlike conventional memory-based approaches in continual learning that require storing numerous…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

We present a significant breakthrough in 3D shape generation by scaling it to unprecedented dimensions. Through the adaptation of the Auto-Regressive model and the utilization of large language models, we have developed a remarkable model…

Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…

We introduce GEM3D -- a new deep, topology-aware generative model of 3D shapes. The key ingredient of our method is a neural skeleton-based representation encoding information on both shape topology and geometry. Through a denoising…

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Most natural objects have inherent complexity and variability. While some simple objects can be modeled from first principles, many real-world phenomena, such as cloud formation, require computationally expensive simulations that limit…

We present GenMM, a generative model that "mines" as many diverse motions as possible from a single or few example sequences. In stark contrast to existing data-driven methods, which typically require long offline training time, are prone…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

We present NeSF, a method for producing 3D semantic fields from posed RGB images alone. In place of classical 3D representations, our method builds on recent work in implicit neural scene representations wherein 3D structure is captured by…

Dense point cloud generation from a sparse or incomplete point cloud is a crucial and challenging problem in 3D computer vision and computer graphics. So far, the existing methods are either computationally too expensive, suffer from…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating…

We present a simple yet effective general-purpose framework for modeling 3D shapes by leveraging recent advances in 2D image generation using CNNs. Using just a single depth image of the object, we can output a dense multi-view depth map…