A review of large language models and autonomous agents in chemistry
Large language models (LLMs) have emerged as powerful tools in chemistry, significantly
impacting molecule design, property prediction, and synthesis optimization. This review …
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 …
prediction and drug design. Mainstream molecular representation learning approaches are …
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes
Multimodal Large Language Models (MLLMs) have seen growing adoption across various
scientific disciplines. These advancements encourage the investigation of molecule-text …
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 …
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
Accurately predicting drug-target binding affinity is crucial for advancing drug discovery.
Recent molecular pre-training models and biological large models provide general …
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 …
decade and requiring substantial financial investment. Deep learning models offer a …