相关论文: TurboHopp: Accelerated Molecule Scaffold Hopping w…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Stable diffusion plays a crucial role in generating high-quality images. However, image generation is time-consuming and memory-intensive. To address this, stable-diffusion.cpp (Sdcpp) emerges as an efficient inference framework to…

Time-varying mixture densities occur in many scenarios, for example, the distributions of keywords that appear in publications may evolve from year to year, video frame features associated with multiple targets may evolve in a sequence. Any…

Dynamic mode decomposition (DMD) provides a regression framework for adaptively learning a best-fit linear dynamics model over snapshots of temporal, or spatio-temporal, data. A diversity of regression techniques have been developed for…

Machine learning approaches to Structure-Based Drug Design (SBDD) have proven quite fertile over the last few years. In particular, diffusion-based approaches to SBDD have shown great promise. We present a technique which expands on this…

Understanding and predicting the diverse conformational states of molecules is crucial for advancing fields such as chemistry, material science, and drug development. Despite significant progress in generative models, accurately generating…

The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimization. However, docking optimization in generative approaches…

A central goal in systems biology and drug discovery is to predict the transcriptional response of cells to perturbations. This task is challenging due to the noisy and sparse nature of single-cell measurements, as well as the fact that…

A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…

Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows and often make use of virtual screening methods via docking or…

In many applications, maintaining a consistent dense map of the environment is key to enabling robotic platforms to perform higher level decision making. Several works have addressed the challenge of creating precise dense 3D maps from…

Scooping items with tools such as spoons and ladles is common in daily life, ranging from assistive feeding to retrieving items from environmental disaster sites. However, developing a general and autonomous robotic scooping policy is…

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS…

Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local…

We introduce TurboPortrait3D: a method for low-latency novel-view synthesis of human portraits. Our approach builds on the observation that existing image-to-3D models for portrait generation, while capable of producing renderable 3D…

Transformer models encounter challenges in scaling hidden dimensions efficiently, as uniformly increasing them inflates computational and memory costs while failing to emphasize the most relevant features for each token. For further…

4D generation, or dynamic 3D content generation, integrates spatial, temporal, and view dimensions to model realistic dynamic scenes, playing a foundational role in advancing world models and physical AI. However, maintaining long-chain…

Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural representations with molecular representations, and ensuring…

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular…