相关论文: Tokenization for Molecular Foundation Models

Large-scale pre-training methodologies for chemical language models represent a breakthrough in cheminformatics. These methods excel in tasks such as property prediction and molecule generation by learning contextualized representations of…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

The application of large language models (LLMs) to chemistry is frequently hampered by a "tokenization bottleneck", where tokenizers tuned on general-domain text tend to fragment chemical representations such as SMILES into semantically…

From the relative scarcity of training data to the lack of standardized benchmarks, the development of foundation models for polymers face significant and multi-faceted challenges. At the core, many of these issues are tied directly to the…

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…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

Tokenizers provide the fundamental basis through which text is represented and processed by language models (LMs). Despite the importance of tokenization, its role in LM performance and behavior is poorly understood due to the challenge of…

Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95%…

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

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…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Tokenization - the practice of converting strings of characters from an alphabet into sequences of tokens over a vocabulary - is a critical step in the NLP pipeline. The use of token representations is widely credited with increased model…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of…

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular…

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space…

Tokenization is an important text preprocessing step to prepare input tokens for deep language models. WordPiece and BPE are de facto methods employed by important models, such as BERT and GPT. However, the impact of tokenization can be…

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction…