相关论文: An Encoder-Decoder Foundation Chemical Language Mo…

Text entry is an essential task in our day-to-day digital interactions. Numerous intelligent features have been developed to streamline this process, making text entry more effective, efficient, and fluid. These improvements include…

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…

Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Containerization allows developers to define the execution environment in which their software needs to be installed. Docker is the leading platform in this field, and developers that use it are required to write a Dockerfile for their…

We propose an end-to-end, domain-independent neural encoder-aligner-decoder model for selective generation, i.e., the joint task of content selection and surface realization. Our model first encodes a full set of over-determined database…

The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer…

Recent studies highlight various machine learning (ML)-based techniques for code clone detection, which can be integrated into developer tools such as static code analysis. With the advancements brought by ML in code understanding, ML-based…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dynamics to sample polyethylene structures, which we used as…

Standard methods for multi-label text classification largely rely on encoder-only pre-trained language models, whereas encoder-decoder models have proven more effective in other classification tasks. In this study, we compare four methods…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

In settings from fact-checking to question answering, we frequently want to know whether a collection of evidence (premises) entails a hypothesis. Existing methods primarily focus on the end-to-end discriminative version of this task, but…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a…

The front-end module in a typical Mandarin text-to-speech system (TTS) is composed of a long pipeline of text processing components, which requires extensive efforts to build and is prone to large accumulative model size and cascade errors.…

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…