相关论文: MolEditRL: Structure-Preserving Molecular Editing …

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

Artificial Intelligence (AI)-aided drug discovery is an active research field, yet AI models often exhibit poor accuracy in regression tasks for molecular property prediction, and perform catastrophically poorly for out-of-distribution…

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…

While 2D diffusion models have achieved remarkable success in identity-preserving personalization, extending this capability to 3D assets remains a significant challenge due to the complexities of multi-view consistency and spatial control.…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Reinforcement learning (RL) struggles to scale to large, combinatorial action spaces common in many real-world problems. This paper introduces a novel framework for training discrete diffusion models as highly effective policies in these…

Instruction-driven image editing with unified multimodal generative models has advanced rapidly, yet their underlying visual reasoning remains limited, leading to suboptimal performance on reasoning-centric edits. Reinforcement learning…

Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…

A significant research effort is focused on exploiting the amazing capacities of pretrained diffusion models for the editing of images.They either finetune the model, or invert the image in the latent space of the pretrained model. However,…

DragDiffusion is a diffusion-based method for interactive point-based image editing that enables users to manipulate images by directly dragging selected points. The method claims that accurate spatial control can be achieved by optimizing…

Drug repositioning aims to identify potential new indications for existing drugs to reduce the time and financial costs associated with developing new drugs. Most existing deep learning-based drug repositioning methods predominantly utilize…

To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve…

Diffusion-based image editing offers strong semantic controllability, but remains computationally expensive due to iterative high-resolution denoising over all spatial tokens. Dynamic-resolution sampling reduces this cost by performing…

Recently, artificial intelligence for drug discovery has raised increasing interest in both machine learning and chemistry domains. The fundamental building block for drug discovery is molecule geometry and thus, the molecule's geometrical…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their…

Fashion image editing is a crucial tool for designers to convey their creative ideas by visualizing design concepts interactively. Current fashion image editing techniques, though advanced with multimodal prompts and powerful diffusion…