相关论文: Predicting polymerization reactions via transfer l…

Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…

Pre-trained protein language models have demonstrated significant applicability in different protein engineering task. A general usage of these pre-trained transformer models latent representation is to use a mean pool across residue…

Recent works have demonstrated the effectiveness of adapting pre-trained language models (LMs) for forecasting time series in the low-data regime. We build upon these findings by analyzing the effective transfer from language models to time…

To produce accurate predictions, language models (LMs) must balance between generalization and memorization. Yet, little is known about the mechanism by which transformer LMs employ their memorization capacity. When does a model decide to…

Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single…

Polymers, integral to advancements in high-tech fields, necessitate the study of their thermal conductivity (TC) to enhance material attributes and energy efficiency. The TC of polymers obtained by molecular dynamics (MD) calculations and…

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of…

A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel materials, researchers often still rely on trial-and-error…

The increasing scale of Transformer models has led to an increase in their pre-training computational requirements. While quantization has proven to be effective after pre-training and during fine-tuning, applying quantization in…

Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…

Trajectory planning in autonomous driving is highly dependent on predicting the emergent behavior of other road users. Learning-based methods are currently showing impressive results in simulation-based challenges, with transformer-based…

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…

Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their…

We develop a Machine Learning Inversion method for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

Diffusion models have achieved great success in modeling continuous data modalities such as images, audio, and video, but have seen limited use in discrete domains such as language. Recent attempts to adapt diffusion to language have…

In this work, instead of directly predicting the pixel-level segmentation masks, the problem of referring image segmentation is formulated as sequential polygon generation, and the predicted polygons can be later converted into segmentation…

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…

Transformers have proven highly effective across various applications, especially in handling sequential data such as natural languages and time series. However, transformer models often lack clear interpretability, and the success of…