相关论文: Tokenization for Molecular Foundation Models

Masked language modeling has become a standard pretraining objective for training encoder-based language models. In this approach, certain tokens in the input are masked, and the model learns to predict them using the surrounding context.…

3D facial reconstruction from a single in-the-wild image is a crucial task in human-centered computer vision tasks. While existing methods can recover accurate facial shapes, there remains significant space for improvement in fine-grained…

Building effective neural machine translation (NMT) models for very low-resourced and morphologically rich African indigenous languages is an open challenge. Besides the issue of finding available resources for them, a lot of work is put…

Word-by-word language model surprisal is often used to model the incremental processing of human readers, which raises questions about how various choices in language modeling influence its predictive power. One factor that has been…

Tokenization plays a critical role in processing agglutinative languages, where a single word can encode multiple morphemes carrying syntactic and semantic information. This study evaluates the impact of various tokenization strategies -…

Relative to English, low-resource languages suffer from substantial tokenization premiums in modern LMs, meaning that it generally requires several times as many tokens to encode a sentence in a low-resource language than to encode the…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

DNA language models are increasingly used to represent genomic sequence, yet their effectiveness depends critically on how raw nucleotides are converted into model inputs. Unlike natural language, DNA offers no canonical boundaries, making…

Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures…

Large protein language models are adept at capturing the underlying evolutionary information in primary structures, offering significant practical value for protein engineering. Compared to natural language models, protein amino acid…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

This thesis investigates how the sub-structure of words can be accounted for in probabilistic models of language. Such models play an important role in natural language processing tasks such as translation or speech recognition, but often…

Computing next-token likelihood ratios between two language models (LMs) is a standard task in training paradigms such as knowledge distillation. Since this requires both models to share the same probability space, it becomes challenging…

When trained at a sufficient scale, self-supervised learning has exhibited a notable ability to solve a wide range of visual or language understanding tasks. In this paper, we investigate simple, yet effective approaches for adapting the…

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these…

Tokenization is a crucial step in information retrieval, especially for lexical matching algorithms, where the quality of indexable tokens directly impacts the effectiveness of a retrieval system. Since different languages have unique…

Tokenization is a foundational step in most natural language processing (NLP) pipelines, yet it introduces challenges such as vocabulary mismatch and out-of-vocabulary issues. Recent work has shown that models operating directly on raw text…

Current language modeling approaches are built around tokens. Text corpora are split into tokens, and models are trained by performing computations on these tokens, such as predicting the next token given the preceding ones as context. This…

In drug discovery, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of small-molecule drugs is critical for ensuring safety and efficacy. However, the process of accurately predicting these…

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…