From the 1 of 7 linked papers with an AI index.
7 papers
Q-Steer: Action-Value Guidance for Molecular Policy Optimization
Xinyu Wang, Jinbo Bi, Minghu Song
The paper introduces Q‑Steer, a rollout‑time action‑value steering method that uses a frozen prefix‑action value scorer to bias token sampling in molecular language models, improvi…
Characterizing the Discrete Geometry of ReLU Networks
Blake B. Gaines, Jinbo Bi
It is well established that ReLU networks define continuous piecewise-linear functions, and that their linear regions are polyhedra in the input space. These regions form a complex…
SIGMA: Semantic Identifier Grouping for Molecular Autoregression
Xinyu Wang, Fei Dou, Jinbo Bi +1
Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization. Equivalent serializations can therefore…
Zero-Shot Transfer Capabilities of the Sundial Foundation Model for Leaf Area Index Forecasting
Peining Zhang, Hongchen Qin, Haochen Zhang +3
This work investigates the zero-shot forecasting capability of time series foundation models for Leaf Area Index (LAI) forecasting in agricultural monitoring. Using the HiQ dataset…
VEDA: 3D Molecular Generation via Variance-Exploding Diffusion with Annealing
Peining Zhang, Jinbo Bi, Minghu Song
Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fas…
Unraveling the Potential of Diffusion Models in Small Molecule Generation
Peining Zhang, Daniel Baker, Minghu Song +1
Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently at…