相关论文: Molecular representation learning with language mo…

Designing a single neural network architecture that performs competitively across a range of molecule property prediction tasks remains largely an open challenge, and its solution may unlock a widespread use of deep learning in the drug…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Pre-training a transformer-based model for the language modeling task in a large dataset and then fine-tuning it for downstream tasks has been found very useful in recent years. One major advantage of such pre-trained language models is…

Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the scarcity of labeled data for organic materials…

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,…

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a…

With the growing amount of text in health data, there have been rapid advances in large pre-trained models that can be applied to a wide variety of biomedical tasks with minimal task-specific modifications. Emphasizing the cost of these…

Predicting drug response in patients from preclinical data remains a major challenge in precision oncology due to the substantial biological gap between in vitro cell lines and patient tumors. Rather than aiming to improve absolute in vitro…

This thesis focuses on improving the pre-training of natural language models using unsupervised raw data to make them more efficient and aligned with downstream applications. In the first part, we introduce three alternative pre-training…

The ability to model intra-modal and inter-modal interactions is fundamental in multimodal machine learning. The current state-of-the-art models usually adopt deep learning models with fixed structures. They can achieve exceptional…

Transformers have gained increasing popularity in a wide range of applications, including Natural Language Processing (NLP), Computer Vision and Speech Recognition, because of their powerful representational capacity. However, harnessing…

Recently, the bidirectional encoder representations from transformers (BERT) model has attracted much attention in the field of natural language processing, owing to its high performance in language understanding-related tasks. The BERT…

Images in the medical domain are fundamentally different from the general domain images. Consequently, it is infeasible to directly employ general domain Visual Question Answering (VQA) models for the medical domain. Additionally, medical…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

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…

Exploring the predictive capabilities of language models in material science is an ongoing interest. This study investigates the application of language model embeddings to enhance material property prediction in materials science. By…

Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training…

We create a reusable Transformer, BrainBERT, for intracranial recordings bringing modern representation learning approaches to neuroscience. Much like in NLP and speech recognition, this Transformer enables classifying complex concepts,…

Pre-trained language models have recently contributed to significant advances in NLP tasks. Recently, multi-modal versions of BERT have been developed, using heavy pre-training relying on vast corpora of aligned textual and image data,…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…