Chang Liu

Jianping Zhao, Qiong Zhou, Tian Wang et al.

MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive accuracy, they often fail to capture the tacit, interpretive reasoning central to expert-driven molecular design. To address this, MolProphecy employs ChatGPT as a virtual chemist to simulate expert-level reasoning and decision-making. The generated chemist knowledge is embedded by the large language model (LLM) as a dedicated knowledge representation and then fused with graph-based molecular features through a gated cross-attention mechanism, enabling joint reasoning over human-derived and structural features. Evaluated on four benchmark datasets (FreeSolv, BACE, SIDER, and ClinTox), MolProphecy outperforms state-of-the-art (SOTA) models, achieving a 15.0 percent reduction in RMSE on FreeSolv and a 5.39 percent improvement in AUROC on BACE. Analysis reveals that chemist knowledge and structural features provide complementary contributions, improving both accuracy and interpretability. MolProphecy offers a practical and generalizable approach for collaborative drug discovery, with the flexibility to incorporate real chemist input in place of the current simulated proxy--without the need for model retraining. The implementation is publicly available at https://github.com/zhangruochi/MolProphecy.

Jingjing Si, Guoliang Li, Yinbo Cheng et al.

As an in situ combustion diagnostic tool, Tunable Diode Laser Absorption Spectroscopy (TDLAS) tomography has been widely used for imaging of two-dimensional temperature distributions in reactive flows. Compared with the computational tomographic algorithms, Convolutional Neural Networks (CNNs) have been proofed to be more robust and accurate for image reconstruction, particularly in case of limited access of laser beams in the Region of Interest (RoI). In practice, flame in the RoI that requires to be reconstructed with good spatial resolution is commonly surrounded by low-temperature background. Although the background is not of high interest, spectroscopic absorption still exists due to heat dissipation and gas convection. Therefore, we propose a Pseudo-Inversed CNN (PI-CNN) for hierarchical temperature imaging that (a) uses efficiently the training and learning resources for temperature imaging in the RoI with good spatial resolution, and (b) reconstructs the less spatially resolved background temperature by adequately addressing the integrity of the spectroscopic absorption model. In comparison with the traditional CNN, the newly introduced pseudo inversion of the RoI sensitivity matrix is more penetrating for revealing the inherent correlation between the projection data and the RoI to be reconstructed, thus prioritising the temperature imaging in the RoI with high accuracy and high computational efficiency. In this paper, the proposed algorithm was validated by both numerical simulation and lab-scale experiment, indicating good agreement between the phantoms and the high-fidelity reconstructions.