相关论文: Transformers for molecular property prediction: Do…

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…

In practice, it is very demanding and sometimes impossible to collect datasets of tagged data large enough to successfully train a machine learning model, and one possible solution to this problem is transfer learning. This study aims to…

Contextual embedding-based language models trained on large data sets, such as BERT and RoBERTa, provide strong performance across a wide range of tasks and are ubiquitous in modern NLP. It has been observed that fine-tuning these models on…

Virtual screening of large compound libraries to identify potential hit candidates is one of the earliest steps in drug discovery. As the size of commercially available compound collections grows exponentially to the scale of billions,…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of…

Transformers have gained popularity in the software engineering (SE) literature. These deep learning models are usually pre-trained through a self-supervised objective, meant to provide the model with basic knowledge about a language of…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

The growth of global consumption has motivated important applications of deep learning to smart manufacturing and machine health monitoring. In particular, analyzing vibration data offers great potential to extract meaningful insights into…

Large language models (LLMs) perform remarkably well on tabular datasets in zero- and few-shot settings, since they can extract meaning from natural language column headers that describe features and labels. Similarly, TabPFN, a recent…

Large Language Models (LLMs) have shown remarkable ability to generalize effectively across numerous industry domains while executing a range of tasks. Many of these competencies are obtained from the data utilized during the pre-training…

In biological tasks, data is rarely plentiful as it is generated from hard-to-gather measurements. Therefore, pre-training foundation models on large quantities of available data and then transfer to low-data downstream tasks is a promising…

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Predicting material properties is crucial for designing better batteries, semiconductors, and medical devices. Deep learning helps scientists quickly find promising materials by predicting their energy, forces, and stresses. Companies scale…

Domain adaptation aims to enable Large Language Models (LLMs) to generalize domain datasets unseen effectively during the training phase. However, factors such as the size of the model parameters and the scale of training data are general…

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…

Accurate phenotype prediction from RNA sequencing (RNA-seq) data is essential for diagnosis, biomarker discovery, and personalized medicine. Deep learning models have demonstrated strong potential to outperform classical machine learning…

Building a good speech recognition system usually requires large amounts of transcribed data, which is expensive to collect. To tackle this problem, many unsupervised pre-training methods have been proposed. Among these methods, Masked…