Spencer C. Guo

Zihan Pengmei, Chatipat Lorpaiboon, Spencer C. Guo et al.

Identifying informative low-dimensional features that characterize dynamics in molecular simulations remains a challenge, often requiring extensive manual tuning and system-specific knowledge. Here, we introduce geom2vec, in which pretrained graph neural networks (GNNs) are used as universal geometric featurizers. By pretraining equivariant GNNs on a large dataset of molecular conformations with a self-supervised denoising objective, we obtain transferable structural representations that are useful for learning conformational dynamics without further fine-tuning. We show how the learned GNN representations can capture interpretable relationships between structural units (tokens) by combining them with expressive token mixers. Importantly, decoupling training the GNNs from training for downstream tasks enables analysis of larger molecular graphs (such as small proteins at all-atom resolution) with limited computational resources. In these ways, geom2vec eliminates the need for manual feature selection and increases the robustness of simulation analyses.

Jack Sanderson, Teddy Foley, Spencer Guo et al.

Regulatory efforts to govern large language model (LLM) development have predominantly focused on restricting access to high-performance computational resources. This study evaluates the efficacy of such measures by examining whether LLM capabilities can advance through algorithmic innovation in compute-constrained environments. We propose a novel framework distinguishing compute-dependent innovations--which yield disproportionate benefits at high compute--from compute-independent innovations, which improve efficiency across compute scales. The impact is quantified using Compute-Equivalent Gain (CEG). Experimental validation with nanoGPT models confirms that compute-independent advancements yield significant performance gains (e.g., with combined CEG up to $3.5\times$) across the tested scales. In contrast, compute-dependent advancements were detrimental to performance at smaller experimental scales, but showed improved CEG (on par with the baseline) as model size increased, a trend consistent with their definition of yielding primary benefits at higher compute. Crucially, these findings indicate that restrictions on computational hardware, while potentially slowing LLM progress, are insufficient to prevent all capability gains driven by algorithmic advancements. We argue that effective AI oversight must therefore incorporate mechanisms for understanding, anticipating, and potentially guiding algorithmic research, moving beyond a singular focus on hardware. The proposed framework also serves as an analytical tool for forecasting AI progress.