Generating Physically Consistent Molecules with Energy-Based Models

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from. Diffusion and flow-matching models sidestep these difficulties by learning a time-conditional score or transport field between noise and data, losing the energy inductive bias in exchange for a more tractable training objective. We introduce EBMol, an energy-based model (EBM) that restores this inductive bias by learning an atom-additive scalar potential without explicit simulation during training. Our method employs a flow-inspired Restoring Field Matching objective to approximate the energy landscape. We adopt the Mirror-Langevin algorithm for sampling, enabling unified updates of atomic positions and types, and incorporate parallel tempering for inference-time compute scaling. EBMol is the first EBM for 3D molecular generation to achieve state-of-the-art performance on QM9 and GEOM-Drugs. Moreover, we show that the learned energy landscape serves as a principled quality metric for ranking and filtering configurations, and demonstrate controllable generation without retraining through shape-steered sampling via potential composition and zero-shot linker design.

An Investigation of Beam Density on LiDAR Object Detection Performance

Accurate 3D object detection is a critical component of autonomous driving, enabling vehicles to perceive their surroundings with precision and make informed decisions. LiDAR sensors, widely used for their ability to provide detailed 3D measurements, are key to achieving this capability. However, variations between training and inference data can cause significant performance drops when object detection models are employed in different sensor settings. One critical factor is beam density, as inference on sparse, cost-effective LiDAR sensors is often preferred in real-world applications. Despite previous work addressing the beam-density-induced domain gap, substantial knowledge gaps remain, particularly concerning dense 128-beam sensors in cross-domain scenarios. To gain better understanding of the impact of beam density on domain gaps, we conduct a comprehensive investigation that includes an evaluation of different object detection architectures. Our architecture evaluation reveals that combining voxel- and point-based approaches yields superior cross-domain performance by leveraging the strengths of both representations. Building on these findings, we analyze beam-density-induced domain gaps and argue that these domain gaps must be evaluated in conjunction with other domain shifts. Contrary to conventional beliefs, our experiments reveal that detectors benefit from training on denser data and exhibit robustness to beam density variations during inference.