相关论文: Pharmacophore-based design by learning on voxel gr…

We introduce DexGanGrasp, a dexterous grasping synthesis method that generates and evaluates grasps with single view in real time. DexGanGrasp comprises a Conditional Generative Adversarial Networks (cGANs)-based DexGenerator to generate…

Generative retrieval shed light on a new paradigm of document retrieval, aiming to directly generate the identifier of a relevant document for a query. While it takes advantage of bypassing the construction of auxiliary index structures,…

Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the \emph{scaffold}, of a known active compound. This approach preserves the essential molecular features of the original…

Molecular docking is a structure-based computational drug design technique for predicting the interaction between a small molecule (ligand) and a macromolecule (receptor). Over the past three decades various docking software programs have…

Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among these, GPT-based molecular language models (MLM) have shown…

We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules. The model learns to transform a uniform source over…

Deformable image registration estimates voxel-wise correspondences between images through spatial transformations, and plays a key role in medical imaging. While deep learning methods have significantly reduced runtime, efficiently handling…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Adeno-associated viral (AAV) vectors are widely used delivery platforms in gene therapy, and the design of improved capsids is key to expanding their therapeutic potential. A central challenge in AAV bioengineering, as in protein design…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

Generating molecules with high binding affinities to target proteins (a.k.a. structure-based drug design) is a fundamental and challenging task in drug discovery. Recently, deep generative models have achieved remarkable success in…

Dense visual perception tasks have been constrained by their reliance on predefined categories, limiting their applicability in real-world scenarios where visual concepts are unbounded. While Vision-Language Models (VLMs) like CLIP have…

Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets. However, most current approaches assume a rigid protein…

Node graph systems are used ubiquitously for material design in computer graphics. They allow the use of visual programming to achieve desired effects without writing code. As high-level design tools they provide convenience and…

Vision-language models such as CLIP have shown impressive capabilities in encoding texts and images into aligned embeddings, enabling the retrieval of multimodal data in a shared embedding space. However, these embedding-based models still…

Structure-based drug design (SBDD) is crucial for developing specific and effective therapeutics against protein targets but remains challenging due to complex protein-ligand interactions and vast chemical space. Although language models…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Antibodies offer great potential for the treatment of various diseases. However, the discovery of therapeutic antibodies through traditional wet lab methods is expensive and time-consuming. The use of generative models in designing…

With the rising industrial attention to 3D virtual modeling technology, generating novel 3D content based on specified conditions (e.g. text) has become a hot issue. In this paper, we propose a new generative 3D modeling framework called…