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Dec 25

Transformers Discover Molecular Structure Without Graph Priors

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs often induced by a fixed radius cutoff or k-nearest neighbor scheme. While this design aligns with the locality present in many molecular tasks, a hard-coded graph can limit expressivity due to the fixed receptive field and slows down inference with sparse graph operations. In this work, we investigate whether pure, unmodified Transformers trained directly on Cartesian coordinatesx2013without predefined graphs or physical priorsx2013can approximate molecular energies and forces. As a starting point for our analysis, we demonstrate how to train a Transformer to competitive energy and force mean absolute errors under a matched training compute budget, relative to a state-of-the-art equivariant GNN on the OMol25 dataset. We discover that the Transformer learns physically consistent patternsx2013such as attention weights that decay inversely with interatomic distancex2013and flexibly adapts them across different molecular environments due to the absence of hard-coded biases. The use of a standard Transformer also unlocks predictable improvements with respect to scaling training resources, consistent with empirical scaling laws observed in other domains. Our results demonstrate that many favorable properties of GNNs can emerge adaptively in Transformers, challenging the necessity of hard-coded graph inductive biases and pointing toward standardized, scalable architectures for molecular modeling.

Demonstrating Berkeley Humanoid Lite: An Open-source, Accessible, and Customizable 3D-printed Humanoid Robot

Despite significant interest and advancements in humanoid robotics, most existing commercially available hardware remains high-cost, closed-source, and non-transparent within the robotics community. This lack of accessibility and customization hinders the growth of the field and the broader development of humanoid technologies. To address these challenges and promote democratization in humanoid robotics, we demonstrate Berkeley Humanoid Lite, an open-source humanoid robot designed to be accessible, customizable, and beneficial for the entire community. The core of this design is a modular 3D-printed gearbox for the actuators and robot body. All components can be sourced from widely available e-commerce platforms and fabricated using standard desktop 3D printers, keeping the total hardware cost under $5,000 (based on U.S. market prices). The design emphasizes modularity and ease of fabrication. To address the inherent limitations of 3D-printed gearboxes, such as reduced strength and durability compared to metal alternatives, we adopted a cycloidal gear design, which provides an optimal form factor in this context. Extensive testing was conducted on the 3D-printed actuators to validate their durability and alleviate concerns about the reliability of plastic components. To demonstrate the capabilities of Berkeley Humanoid Lite, we conducted a series of experiments, including the development of a locomotion controller using reinforcement learning. These experiments successfully showcased zero-shot policy transfer from simulation to hardware, highlighting the platform's suitability for research validation. By fully open-sourcing the hardware design, embedded code, and training and deployment frameworks, we aim for Berkeley Humanoid Lite to serve as a pivotal step toward democratizing the development of humanoid robotics. All resources are available at https://lite.berkeley-humanoid.org.

  • 8 authors
·
Apr 24