Publications (9)
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry
Po-Yu Kao, Ya-Chu Yang, Wei-Yin Chiang +8
De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time and resource-consuming, and i…
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor
Feng Ren, Xiao Ding, Min Zheng +19
The AlphaFold computer program predicted protein structures for the whole human genome, which has been considered as a remarkable breakthrough both in artificial intelligence (AI)…
Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints
Thomas MacDougall, Maksim Kuznetsov, Roman Schutski +5
Structure-based drug design (SBDD) leverages the 3D structure of protein targets, often complemented by other spatial constraints, to generate candidate binding molecules. While di…
MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery
Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov +17
General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks…
nach0: Multimodal Natural and Chemical Languages Foundation Model
Micha Livne, Zulfat Miftahutdinov, Elena Tutubalina +8
Large Language Models (LLMs) have substantially driven scientific progress in various domains, and many papers have demonstrated their ability to tackle complex problems with creat…
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Mohammad Ghazi Vakili, Christoph Gorgulla, AkshatKumar Nigam +19
The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techn…