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

Transformer-based pretrained language models (T-PTLMs) have achieved great success in almost every NLP task. The evolution of these models started with GPT and BERT. These models are built on the top of transformers, self-supervised…

The advancement of the Natural Language Processing field has enabled the development of language models with a great capacity for generating text. In recent years, Neuroscience has been using these models to better understand cognitive…

For most natural language processing tasks, the dominant practice is to finetune large pretrained transformer models (e.g., BERT) using smaller downstream datasets. Despite the success of this approach, it remains unclear to what extent…

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,…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we…

Pre-trained language models have recently emerged as a powerful tool for fine-tuning a variety of language tasks. Ideally, when models are pre-trained on large amount of data, they are expected to gain implicit knowledge. In this paper, we…

Deep neural language models have set new breakthroughs in many tasks of Natural Language Processing (NLP). Recent work has shown that deep transformer language models (pretrained on large amounts of texts) can achieve high levels of…

Pre-trained models are widely used in the tasks of natural language processing nowadays. However, in the specific field of text simplification, the research on improving pre-trained models is still blank. In this work, we propose a…

Text-based foundation models have become an important part of scientific discovery, with molecular foundation models accelerating advancements in material science and molecular design.However, existing models are constrained by…

Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current chemical synthesis practices emphasize…

GPT-2 and BERT demonstrate the effectiveness of using pre-trained language models (LMs) on various natural language processing tasks. However, LM fine-tuning often suffers from catastrophic forgetting when applied to resource-rich tasks. In…

Recent developments in machine translation and multilingual text generation have led researchers to adopt trained metrics such as COMET or BLEURT, which treat evaluation as a regression problem and use representations from multilingual…

Masked language modeling (MLM), a self-supervised pretraining objective, is widely used in natural language processing for learning text representations. MLM trains a model to predict a random sample of input tokens that have been replaced…

Particularly in low-data regimes, an outstanding challenge in machine learning is developing principled techniques for augmenting our models with suitable priors. This is to encourage them to learn in ways that are compatible with our…

AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has explored whether and how language models understand the…

A proliferation of Large Language Models (the GPT series, BLOOM, LLaMA, and more) are driving forward novel development of multipurpose AI for a variety of tasks, particularly natural language processing (NLP) tasks. These models…

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%…

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the…

Recent advances in Natural Language Processing, and in particular on the construction of very large pre-trained language representation models, is opening up new perspectives on the construction of conversational information seeking (CIS)…