相关论文: LLM Meets Diffusion: A Hybrid Framework for Crysta…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual…

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we…

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

Large language models (LLMs) have shown promising performance across diverse domains. Many practical applications of LLMs, such as code completion and structured data extraction, require adherence to syntactic constraints specified by a…

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the essential ability to generate examples with requested…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Diffusion Language Models (DLMs) offer a promising alternative for language modeling by enabling parallel decoding through iterative refinement. However, most DLMs rely on hard binary masking and discrete token assignments, which hinder the…

Diffusion Large Language Models (dLLMs) offer a compelling paradigm for natural language generation, leveraging parallel decoding and bidirectional attention to achieve superior global coherence compared to autoregressive models. While…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Face recognition systems are increasingly vulnerable to morphing attacks, where a composite image is crafted to match multiple identities, enabling unauthorized access and identity fraud. Existing detection methods identify morphed images…

We introduce OPENXRD, a comprehensive benchmarking framework for evaluating large language models (LLMs) and multimodal LLMs (MLLMs) in crystallography question answering. The framework measures context assimilation, or how models use…

LLMs have become the mainstream approaches to code generation. Existing LLMs mainly employ autoregressive generation, i.e. generating code token-by-token from left to right. However, the underlying autoregressive generation has two…

Diffusion models have been widely adopted in image generation, producing higher-quality and more diverse samples than generative adversarial networks (GANs). We introduce a latent diffusion model (LDM) for precipitation nowcasting -…

Large Language Models (LLMs) face significant limitations when applied to large-scale graphs, struggling with context constraints and inflexible reasoning. We present GraphChain, a framework that enables LLMs to analyze complex graphs…

Large Language Models (LLMs) such as GPT-4 and Llama3 have significantly impacted various fields by enabling high-quality synthetic data generation and reducing dependence on expensive human-generated datasets. Despite this, challenges…

Recent spatial control methods for text-to-image (T2I) diffusion models have shown compelling results. However, these methods still fail to precisely follow the control conditions and generate the corresponding images, especially when…

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have…