AnchorPose for Geometry-Aware MOF Assembly through Meso-Grained Pose Generation

Flow matching models generate high-fidelity molecular geometries but incur significant computational costs during inference, requiring hundreds of network evaluations. This inference overhead becomes the primary bottleneck when such models are employed in practice to sample large numbers of molecular candidates. This work discusses a training-free caching strategy that accelerates molecular geometry generation by predicting intermediate hidden states across solver steps. The proposed method operates directly on the SE(3)-equivariant backbone, is compatible with pretrained models, and is orthogonal to existing training-based accelerations and system-level optimizations. Experiments on the GEOM-Drugs dataset demonstrate that caching achieves a twofold reduction in wall-clock inference time at matched sample quality and a speedup of up to 3x compared to the base model with minimal sample quality degradation. Because these gains compound with other optimizations, applying caching alongside other general, lossless optimizations yield as much as a 7x speedup.

Inverse design of metal-organic frameworks (MOFs) requires searching a combinatorially vast space where property labels are expensive and most machine-learning models reveal little about why a structure succeeds. We introduce LLM4MOF, a closed-loop framework in which language-model agents reason about chemistry, build candidate MOFs, and test them in simulation, refining hypotheses over ten autonomous iterations. One agent proposes interpretable design hypotheses over metal nodes, linkers, pore geometry, and functional chemistry, and a second translates them into constraints that select candidate MOFs, each made of a metal node, organic linker, and matching topology. Each hypothesis is tested through four diagnostic beams that apply different subsets of its constraints, so comparing them shows whether geometry, chemistry, or metal choice drives performance. Even when blind to the global property landscape of databases, LLM4MOF concentrates its search on top-performing structures across six adsorption, separation, and electronic-structure tasks within 400 property evaluations. The same loop also generates new MOFs de novo and validates them in live simulation, where it adapts the geometry to each requested condition, outperforming random search and a genetic algorithm at roughly $1 per campaign. LLM4MOF shows that language-model agents can run interpretable, simulation-grounded inverse design without training a model per objective.

Generating pose-aligned 3D objects is challenging due to the spatial mismatches and transformation ambiguities inherent in decoupled canonical-then-rotate paradigms. To this end, we introduce Pose-Aware Diffusion (PAD), a novel end-to-end diffusion framework that synthesizes 3D geometry directly within the observation space. By unprojecting monocular depth into a partial point cloud and explicitly injecting it as a 3D geometric anchor, PAD abandons canonical assumptions to enforce rigorous spatial supervision. This native generation intrinsically resolves pose ambiguity, producing high-fidelity pose-aligned assets. Extensive experiments demonstrate that PAD achieves superior geometric alignment and image-to-3D correspondence compared to state-of-the-art methods. Additionally, PAD naturally extends to compositional 3D scene reconstruction via a simple union of independently generated objects, highlighting its robust ability to preserve precise spatial layouts.