3 papers
cs.LG2025
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang +2
Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation ta…
q-bio.GN2025
Learning to Discover Regulatory Elements for Gene Expression Prediction
Xingyu Su, Haiyang Yu, Degui Zhi +1
We consider the problem of predicting gene expressions from DNA sequences. A key challenge of this task is to find the regulatory elements that control gene expressions. Here, we i…
cs.LG2024
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction
Zhao Xu, Haiyang Yu, Montgomery Bohde +1
Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical har…