Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity...
Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle ...
Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the dis...
Recent advances in reasoning-based large language models (LLMs) have demonstrated substantial improvements in complex problem-solving tasks. Motivated by these advances, several works have explored th...