相关论文: Atoms as Language: VQ-Atom: Semantic Discretizatio…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

With the introduction of transformer-based models for vision and language tasks, such as LLaVA and Chameleon, there has been renewed interest in the discrete tokenized representation of images. These models often treat image patches as…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

In the realm of self-supervised learning (SSL), masked image modeling (MIM) has gained popularity alongside contrastive learning methods. MIM involves reconstructing masked regions of input images using their unmasked portions. A notable…

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Machine learning models have found numerous successful applications in computational drug discovery. A large body of these models represents molecules as sequences since molecular sequences are easily available, simple, and informative. The…

AI models for drug discovery and chemical literature mining must interpret molecular images and generate outputs consistent with 3D geometry and stereochemistry. Most molecular language models rely on strings or graphs, while…

Computer-Aided Design (CAD) is a foundational component of industrial prototyping, where models are defined not by raw coordinates but by construction sequences such as sketches and extrusions. This sequential structure enables both…

With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

As a cornerstone in language modeling, tokenization involves segmenting text inputs into pre-defined atomic units. Conventional statistical tokenizers often disrupt constituent boundaries within words, thereby corrupting semantic…

Discrete image tokenization is a key bottleneck for scalable visual generation: a tokenizer must remain compact for efficient latent-space priors while preserving semantic structure and using discrete capacity effectively. Existing…

The success of language Transformers is primarily attributed to the pretext task of masked language modeling (MLM), where texts are first tokenized into semantically meaningful pieces. In this work, we study masked image modeling (MIM) and…

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

Many diffusion based molecule generation methods ignore the symbolic information of molecules and represent the atom and bond type as one hot representation. Methods based on Morgan fingerprints produce hash collisions and are hard to embed…

Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Representation learning for protein biochemical space faces a difficult trade-off: protein language models excel at capturing long-range biological semantics but often miss fine-grained chemical details. Conversely, chemical language models…