arXiv AI

Knowledge Graphs and Reasoning LLMs for Finding Simple Yet Effective Transcriptomic Perturbation Predictors

arXiv:2606. 08816v1 Announce Type: cross Abstract: Predicting the effect of an unseen gene knockout perturbation on transcriptomic gene expression remains a highly challenging problem for virtual cell models.

arXiv AI
Aug 18

PertMind: Eliciting Emergent Biological Reasoning in LLM via Reinforcement Learning on Cellular Perturbation Data

arXiv:2608. 16419v1 Announce Type: cross Abstract: Large language models can describe mechanisms, yet scalable post-training still depends on costly, manually curated biological reasoning traces.

By Zhenchao Tang, Xiaogang Xu, Tianxu Lv, Jiahui Guan, Jiale Zhou, Haohuai He, Zhi Song, Hanbo Huang, Jiehui Huang, Jiafei Wu, Zhe Liu
arXiv AI
Sep 17

Procedural Pretraining for Molecular Property Prediction

The paper proposes a three‑stage training pipeline that begins with procedural pretraining on abstract, procedurally generated data, followed by molecular pretraining on SMILES, and finally downstream fine‑tuning for molecular property prediction. Experiments show that procedural pretraining improves downstream performance—e.g., a 4.8% error reduction on Lipophilicity—especially when labeled data are scarce, and that the benefit peaks at an intermediate procedural training budget. Analysis indicates that transferable knowledge resides mainly in attention layers, while feed‑forward layers may over‑specialize.

By Moritz Friedemann, Zachary Shinnick, Philip Torr, Bruno Andreis
arXiv Machine Learning
Aug 28

Neural Regression with Embeddings for Numerical Attribute Prediction in Knowledge Graphs

The paper introduces LitEm, a neural regression model that allows transductive knowledge graph embedding models to predict numerical attributes. LitEm achieves top or near‑top performance on most attributes across datasets such as FB15K‑237, YAGO15K, DB15K, and Mutagenesis. A co‑training framework further improves link prediction for bilinear models while enabling them to predict numerical attributes, demonstrating literal‑aware encoding of attribute information.

By Rupesh Sapkota, Louis Mozart Kamdem Teyou, Moshood Yekini, Caglar Demir, Axel-Cyrille Ngonga Ngomo