Implicit Maximum Likelihood Estimation for Real-time Generative Model Predictive Control

Diffusion-based models have recently shown strong performance in trajectory planning, as they are capable of capturing diverse, multimodal distributions of complex behaviors. A key limitation of these models is their slow inference speed, which results from the iterative denoising process. This makes them less suitable for real-time applications such as closed-loop model predictive control (MPC), where plans must be generated quickly and adapted continuously to a changing environment. In this paper, we investigate Implicit Maximum Likelihood Estimation (IMLE) as an alternative generative modeling approach for planning. IMLE offers strong mode coverage while enabling inference that is two orders of magnitude faster, making it particularly well suited for real-time MPC tasks. Our results demonstrate that IMLE achieves competitive performance on standard offline reinforcement learning benchmarks compared to the standard diffusion-based planner, while substantially improving planning speed in both open-loop and closed-loop settings. We further validate IMLE in a closed-loop human navigation scenario, operating in real-time, demonstrating how it enables rapid and adaptive plan generation in dynamic environments.

Geometric-informed GFlowNets for Structure-Based Drug Design

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively explore the vast combinatorial space of drug-like molecules, which traditional virtual screening methods fail to cover. We introduce a novel modification to the GFlowNet framework by incorporating trigonometrically consistent embeddings, previously utilized in tasks involving protein conformation and protein-ligand interactions, to enhance the model's ability to generate molecules tailored to specific protein pockets. We have modified the existing protein conditioning used by GFlowNets, blending geometric information from both protein and ligand embeddings to achieve more geometrically consistent embeddings. Experiments conducted using CrossDocked2020 demonstrated an improvement in the binding affinity between generated molecules and protein pockets for both single and multi-objective tasks, compared to previous work. Additionally, we propose future work aimed at further increasing the geometric information captured in protein-ligand interactions.