A review of large language models and autonomous agents in chemistry

MC Ramos, CJ Collison, AD White - Chemical Science, 2025 - pubs.rsc.org
Large language models (LLMs) have emerged as powerful tools in chemistry, significantly
impacting molecule design, property prediction, and synthesis optimization. This review …

GNN-SKAN: Harnessing the power of SwallowKAN to advance molecular representation learning with GNNs

R Li, M Li, W Liu, H Chen - arxiv preprint arxiv:2408.01018, 2024 - arxiv.org
Effective molecular representation learning is crucial for advancing molecular property
prediction and drug design. Mainstream molecular representation learning approaches are …

PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes

H Cao, Y Shao, Z Liu, Z Liu, X Tang, Y Yao… - arxiv preprint arxiv …, 2024 - arxiv.org
Multimodal Large Language Models (MLLMs) have seen growing adoption across various
scientific disciplines. These advancements encourage the investigation of molecule-text …

A Survey on Memory-Efficient Large-Scale Model Training in AI for Science

K Tian, L Qiao, B Liu, G Jiang, D Li - arxiv preprint arxiv:2501.11847, 2025 - arxiv.org
Scientific research faces high costs and inefficiencies with traditional methods, but the rise of
deep learning and large language models (LLMs) offers innovative solutions. This survey …

LMDTA: Molecular Pre-trained and Interaction Fine-tuned Attention Neural Network for Drug-Target Affinity Prediction

M Hu, K Yang, K Xu, X Zhou - 2024 IEEE International …, 2024 - ieeexplore.ieee.org
Accurately predicting drug-target binding affinity is crucial for advancing drug discovery.
Recent molecular pre-training models and biological large models provide general …

[PDF][PDF] De Novo Design of Protein-Protein Interactions Modulators

EG García, NEC Martín - oa.upm.es
The process of drug development is inherently lengthy and costly, often taking over a
decade and requiring substantial financial investment. Deep learning models offer a …