4 accepted papers
This paper investigates compositionality in chemical language models (ChemLLMs). We introduce STEPS, a benchmark with compositional questions that reflect intricate chemical structures and reactions, to evaluate models’ understanding of chemical language. Our approach focuses on identifying and anal
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are…
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computat…
The recent integration of chemistry with natural language processing (NLP) has advanced drug discovery. Molecule representation in language models (LMs) is crucial in enhancing chemical understanding. We propose Augmented Molecular Retrieval (AMORE), a flexible zero-shot framework for assessment of…