相关论文: Data-Efficient Molecular Generation with Hierarchi…

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

High-energy materials (HEMs) are critical for propulsion and defense domains, yet their discovery remains constrained by experimental data and restricted access to testing facilities. This work presents a novel approach toward high-energy…

Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built…

The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however,…

Vision-language models (VLMs) have recently been integrated into multiple instance learning (MIL) frameworks to address the challenge of few-shot, weakly supervised classification of whole slide images (WSIs). A key trend involves…

Autoregressive models have emerged as a powerful generative paradigm for visual generation. The current de-facto standard of next token prediction commonly operates over a single-scale sequence of dense image tokens, and is incapable of…

Visual and semantic concepts are often structured in a hierarchical manner. For instance, textual concept `cat' entails all images of cats. A recent study, MERU, successfully adapts multimodal learning techniques from Euclidean space to…

Diffusion models have achieved impressive success in high-fidelity image generation but suffer from slow sampling due to their inherently iterative denoising process. While recent one-step methods accelerate inference by learning direct…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

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…

A central task in computational drug discovery is to construct models from known active molecules to find further promising molecules for subsequent screening. However, typically only very few active molecules are known. Therefore, few-shot…

Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. However, most AI-driven approaches neglect the importance of…

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework…

Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…

Meta learning is a promising solution to few-shot learning problems. However, existing meta learning methods are restricted to the scenarios where training and application tasks share the same out-put structure. To obtain a meta model…

Large language models have made significant strides in natural language processing, enabling innovative applications in molecular science by processing textual representations of molecules. However, most existing language models cannot…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Text-to-image generation has witnessed significant advancements with the integration of Large Vision-Language Models (LVLMs), yet challenges remain in aligning complex textual descriptions with high-quality, visually coherent images. This…