Daily Papers

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically-relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant 3D-conditional diffusion model for molecular linker design. Given a set of disconnected fragments, our model places missing atoms in between and designs a molecule incorporating all the initial fragments. Unlike previous approaches that are only able to connect pairs of molecular fragments, our method can link an arbitrary number of fragments. Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments. We demonstrate that DiffLinker outperforms other methods on the standard datasets generating more diverse and synthetically-accessible molecules. Besides, we experimentally test our method in real-world applications, showing that it can successfully generate valid linkers conditioned on target protein pockets.

Vision-Language-Action (VLA) models have achieved remarkable breakthroughs in robotics, with the action chunk playing a dominant role in these advances. Given the real-time and continuous nature of robotic motion control, the strategies for fusing a queue of successive action chunks have a profound impact on the overall performance of VLA models. Existing methods suffer from jitter, stalling, or even pauses in robotic action execution, which not only limits the achievable execution speed but also reduces the overall success rate of task completion. This paper introduces VLA-RAIL (A Real-Time Asynchronous Inference Linker), a novel framework designed to address these issues by conducting model inference and robot motion control asynchronously and guaranteeing smooth, continuous, and high-speed action execution. The core contributions of the paper are two fold: a Trajectory Smoother that effectively filters out the noise and jitter in the trajectory of one action chunk using polynomial fitting and a Chunk Fuser that seamlessly align the current executing trajectory and the newly arrived chunk, ensuring position, velocity, and acceleration continuity between two successive action chunks. We validate the effectiveness of VLA-RAIL on a benchmark of dynamic simulation tasks and several real-world manipulation tasks. Experimental results demonstrate that VLA-RAIL significantly reduces motion jitter, enhances execution speed, and improves task success rates, which will become a key infrastructure for the large-scale deployment of VLA models.

Global solar photospheric magnetic maps play a critical role in solar and heliospheric physics research. Routine magnetograph measurements of the field occur only along the Sun-Earth line, leaving the far-side of the Sun unobserved. Surface Flux Transport (SFT) models attempt to mitigate this by modeling the surface evolution of the field. While such models have long been established in the community (with several releasing public full-Sun maps), none are open source. The Open Source Flux Transport (OFT) model seeks to fill this gap by providing an open and user-extensible SFT model that also builds on the knowledge of previous models with updated numerical and data acquisition/assimilation methods along with additional user-defined features. In this first of a series of papers on OFT, we introduce its computational core: the High-performance Flux Transport (HipFT) code (github.com/predsci/hipft). HipFT implements advection, diffusion, and data assimilation in a modular design that supports a variety of flow models and options. It can compute multiple realizations in a single run across model parameters to create ensembles of maps for uncertainty quantification and is high-performance through the use of multi-CPU and multi-GPU parallelism. HipFT is designed to enable users to easily write extensions, enhancing its flexibility and adaptability. We describe HipFT's model features, validations of its numerical methods, performance of its parallel and GPU-accelerated code implementation, analysis/post-processing options, and example use cases.