Related papers: NExT-Mol: 3D Diffusion Meets 1D Language Modeling …

Three-dimensional (3D) deep molecular generative models offer the advantage of goal-directed generation based on 3D-dependent properties, such as binding affinity for structure-based design within binding pockets. Traditional benchmarks…

Recent Multi-Modal Large Language Models (MLLMs) have demonstrated strong capabilities in learning joint representations from text and images. However, their spatial reasoning remains limited. We introduce 3DFroMLLM, a novel framework that…

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

We present DIRECT-3D, a diffusion-based 3D generative model for creating high-quality 3D assets (represented by Neural Radiance Fields) from text prompts. Unlike recent 3D generative models that rely on clean and well-aligned 3D data,…

Masked diffusion language models enable parallel token generation and offer improved decoding efficiency over autoregressive models. However, their performance degrades significantly when generating multiple tokens simultaneously, due to a…

Controlling the behavior of language models (LMs) without re-training is a major open problem in natural language generation. While recent works have demonstrated successes on controlling simple sentence attributes (e.g., sentiment), there…

We present NEBULA, the first latent 3D generative model for scalable generation of large molecular libraries around a seed compound of interest. Such libraries are crucial for scientific discovery, but it remains challenging to generate…

Diffusion models have emerged as powerful tools for 3D medical image generation, yet bridging the gap between standard training objectives and clinical relevance remains a challenge. This paper presents a method to enhance 3D diffusion…

The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…

Generating high-quality 3D content from text, single images, or sparse view images remains a challenging task with broad applications. Existing methods typically employ multi-view diffusion models to synthesize multi-view images, followed…

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static…

Advancements in AI for medical imaging offer significant potential. However, their applications are constrained by the limited availability of data and the reluctance of medical centers to share it due to patient privacy concerns.…

Masked diffusion models (MDMs) for text offer a compelling alternative to traditional autoregressive language models. Parallel generation makes them efficient, but their computational capabilities and the limitations inherent in their…

Recent research has demonstrated that the combination of pretrained diffusion models with neural radiance fields (NeRFs) has emerged as a promising approach for text-to-3D generation. Simply coupling NeRF with diffusion models will result…

Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the…

Continuous diffusion has been the foundation of high-fidelity, controllable, and few-step generation of many data modalities such as images. However, in language modeling, prior continuous diffusion language models (DLMs) lag behind…

We tackle the task of text-to-3D creation with pre-trained latent-based NeRFs (NeRFs that generate 3D objects given input latent code). Recent works such as DreamFusion and Magic3D have shown great success in generating 3D content using…

Three-dimensional molecular generators based on diffusion models can now reach near-crystallographic accuracy, yet they remain fragmented across tasks. SMILES-only inputs, two-stage pretrain-finetune pipelines, and one-task-one-model…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…