The dynamics of protein structures are crucial for understanding their functions and developing targeted drug treatments, particularly for cryptic binding sites. However, existing methods for generating conformational ensembles are plagued by inefficiencies or lack of generalizability to work beyond the systems they were trained on. Molecular dynamics (MD) simulations, the current standard for exploring protein… →

Artificial intelligence (AI) and machine learning (ML) revolve around building models capable of learning from data to perform tasks like language processing, image recognition, and making predictions. A significant aspect of AI research focuses on neural networks, particularly transformers. These models use attention mechanisms to process data sequences more effectively. By allowing the model to… →

Artificial intelligence is advancing rapidly, but enterprises face many obstacles when trying to leverage AI effectively. Organizations require models that are adaptable, secure, and capable of understanding domain-specific contexts while also maintaining compliance and privacy standards. Traditional AI models often struggle with delivering such tailored performance, requiring businesses to make a trade-off between customization and… →

Model Predictive Control (MPC), or receding horizon control, aims to maximize an objective function over a planning horizon by leveraging a dynamics model and a planner to select actions. The flexibility of MPC allows it to adapt to novel reward functions at test time, unlike policy learning methods that focus on a fixed reward. Diffusion… →