5 accepted papers
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has advanced single-step retrosynthetic modeling and subsequent rou…
Designing polymers for targeted applications and accurately predicting their properties is a key challenge in materials science owing to the vast and complex polymer chemical space. While molecular language models have proven effective in solving analogous problems for molecular discovery, similar a
Large language models (LLMs) have demonstrated impressive abilities in generating unstructured natural language according to instructions. However, their performance can be inconsistent when tasked with producing text that adheres to specific structured formats, which is crucial in applications like…
Scientific information extraction (SciIE), which aims to automatically extract information from scientific literature, is becoming more important than ever. However, there are no existing SciIE datasets for polymer materials, which is an important class of materials used ubiquitously in our daily li…
Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data beca…