相关论文: Invariant Tokenization of Crystalline Materials fo…

We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…

A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…

Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…

Generative machine learning models can use data generated by scientific modeling to create large quantities of novel material structures. Here, we assess how one state-of-the-art generative model, the physics-guided crystal generation model…

Artificial Intelligence-Generated Content (AIGC)-content autonomously produced by AI systems without human intervention-has significantly boosted efficiency across various fields. However, AIGC in material science faces challenges in…

While recent advancements in multimodal language models have enabled image generation from expressive multi-image instructions, existing methods struggle to maintain performance under complex interleaved instructions. This limitation stems…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

Generative recommendation systems, driven by large language models (LLMs), present an innovative approach to predicting user preferences by modeling items as token sequences and generating recommendations in a generative manner. A critical…

Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds.…

We frame embedding inversion as conditional masked diffusion, recovering all tokens in parallel through iterative denoising rather than sequential autoregressive generation. A masked diffusion language model is conditioned on the target…

Generating continuous sign language videos from discrete segments is challenging due to the need for smooth transitions that preserve natural flow and meaning. Traditional approaches that simply concatenate isolated signs often result in…

Large Language Models (LLMs) are transforming Quality Engineering (QE) by automating the generation of artefacts such as requirements, test cases, and Behavior Driven Development (BDD) scenarios. However, ensuring the quality of these…

Large language models generate code one token at a time. Their autoregressive generation process lacks the feedback of observing the program's output. Training LLMs to suggest edits directly can be challenging due to the scarcity of rich…

Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…

This paper introduces DLM-One, a score-distillation-based framework for one-step sequence generation with continuous diffusion language models (DLMs). DLM-One eliminates the need for iterative refinement by aligning the scores of a student…

The recent advancements in text-to-3D generation mark a significant milestone in generative models, unlocking new possibilities for creating imaginative 3D assets across various real-world scenarios. While recent advancements in text-to-3D…

This research introduces a transformative framework for integrating Vision-Enhanced Large Language Models (LLMs) with advanced transformer-based architectures to tackle challenges in high-resolution image synthesis and multimodal data…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…

Current language models (LMs) use a fixed, static subword tokenizer. This default choice typically results in degraded efficiency and language capabilities, especially in languages other than English. To address this issue, we challenge the…