相关论文: ChemBERTa-2: Towards Chemical Foundation Models

Large-scale pre-trained models such as CodeBERT, GraphCodeBERT have earned widespread attention from both academia and industry. Attributed to the superior ability in code representation, they have been further applied in multiple…

In natural language processing, pre-trained language models have become essential infrastructures. However, these models often suffer from issues such as large size, long inference time, and challenging deployment. Moreover, most mainstream…

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…

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning,…

Emotion recognition is a challenging task due to limited availability of in-the-wild labeled datasets. Self-supervised learning has shown improvements on tasks with limited labeled datasets in domains like speech and natural language.…

With the urgent demand for generalized deep models, many pre-trained big models are proposed, such as BERT, ViT, GPT, etc. Inspired by the success of these models in single domains (like computer vision and natural language processing), the…

BERT adopts masked language modeling (MLM) for pre-training and is one of the most successful pre-training models. Since BERT neglects dependency among predicted tokens, XLNet introduces permuted language modeling (PLM) for pre-training to…

Fine-tuning BERT-based models is resource-intensive in memory, computation, and time. While many prior works aim to improve inference efficiency via compression techniques, e.g., pruning, these works do not explicitly address the…

The disruptive technology provided by large-scale pre-trained language models (LLMs) such as ChatGPT or GPT-4 has received significant attention in several application domains, often with an emphasis on high-level opportunities and…

The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

Over the recent years, large pretrained language models (LM) have revolutionized the field of natural language processing (NLP). However, while pretraining on general language has been shown to work very well for common language, it has…

Pre-training models with large crawled corpora can lead to issues such as toxicity and bias, as well as copyright and privacy concerns. A promising way of alleviating such concerns is to conduct pre-training with synthetic tasks and data,…

Pre-training and self-training are two approaches to semi-supervised learning. The comparison between pre-training and self-training has been explored. However, the previous works led to confusing findings: self-training outperforms…

Deep learning models for anticipating the products of organic reactions have found many use cases, including validating retrosynthetic pathways and constraining synthesis-based molecular design tools. Despite compelling performance on…

Large Transformer-based language models are pre-trained on corpora of varying sizes, for a different number of steps and with different batch sizes. At the same time, more fundamental components, such as the pre-training objective or…

Multilingual language models have gained significant attention in recent years, enabling the development of applications that meet diverse linguistic contexts. In this paper, we present a comprehensive evaluation of three popular…

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high…

Multilingual Language Models (\MLLMs) such as mBERT, XLM, XLM-R, \textit{etc.} have emerged as a viable option for bringing the power of pretraining to a large number of languages. Given their success in zero-shot transfer learning, there…

In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chemical databases. However, as SMILES strings are the most…