arXiv subjects

Austin R. Ellis-Mohr

Publications and source records attributed to Austin R. Ellis-Mohr.

3 recordsLinked to original sources

arXiv2026

Foundation Models for Discovery and Exploration in Chemical Space

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space efficiently. Scientific foundation models trained on large unlabelled datasets offer a path towards navigating chemical space across application domains. Here, we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenizer, Smirk, which comprehensively captures nuclear, electronic, and geometric information, MIST learns a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure-property relationships and have been shown to match or exceed state-of-the-art performance across diverse benchmarks, from physiology to electrochemistry. We demonstrate the ability of these models to solve real-world problems across chemical space from multiobjective electrolyte solvent screening to stereochemical reasoning for organometallics and mixture property prediction. The clearest demonstration of a foundation model is its ability to solve problems that were neither explicit targets of training nor central to the intentions of its developers. We identify olfactory perception mapping as such a problem, and show that MIST accurately predicted scent profiles and learned a hierarchical representation of olfactory space consistent with hyperbolic geometry. We formulated hyperparameter aware Bayesian neural scaling laws which eliminate the need for hyperparameter sweeps at every scale, making training large compute-optimal models feasible on a limited compute budget. The methods and findings presented here represent a significant step towards accelerating materials discovery, design, and optimization using foundation models.

physics.chem-ph↗

arXiv2026

Energy-Aware Routing to Large Reasoning Models

Large reasoning models (LRMs) have heterogeneous inference energy costs based on which model is used and how much it reasons. To reduce energy, it is important to choose the right LRM and operate it in the right way. As a result, the performance of systems that dispatch tasks to different individual LRMs depend on the balance between mean energy provisioning and stochastic fluctuations. The critical regime is the unique operating point at which neither auxiliary energy nor baseline energy is systematically wasted. Increasing baseline supply shifts the system toward persistent over-supply and baseline-energy waste, while reducing supply induces persistent reliance on auxiliary energy. Yet in this regime, performance remains volatility-limited and so a second-order characterization provides further insights that we develop. Here, performance is governed by how variability is absorbed across time, models, and execution choices. This perspective highlights variance-aware routing and dispatch as a principled design axis, and provides a theoretical basis for developing energy-aware model routing policies. Routing behavior is characterized when dispatch policies are based on training-compute and inference-compute scaling laws for LRMs.

cs.AI↗

arXiv2025

A Theory of Inference Compute Scaling: Reasoning through Directed Stochastic Skill Search

Large language models (LLMs) demand considerable computational, energy, and financial resources during both training and deployment. While scaling laws for training have guided much of the field's recent progress, inference costs now represent a significant and growing component of the overall resource burden, particularly for reasoning-focused models. Existing characterizations of compute-optimality that consider model size, dataset size, and inference tokens in isolation or in fixed combinations risk overlooking more efficient operating points. We introduce directed stochastic skill search (DS3), a general framework that represents inference as stochastic traversal over a learned skill graph. From a simplified yet expressive instantiation, we derive closed-form expressions for task success and compute cost across a wide range of inference strategies -- including chain-of-thought (CoT) and tree-of-thought (ToT) -- enabling comparative analysis as a function of task difficulty and model capability. To that end, we extend a prior first-principles tripartite graph framework of LLM training to incorporate inference, and separately bridge DS3 with empirical methods that characterize LLM scaling behavior. We theoretically recover empirically observed patterns, including: linear accuracy scaling with logarithmic compute; variation in preferred inference strategies as a function of task difficulty and model capability; emergent behavior elicited by reasoning even when performance plateaus under parameter scaling; and both best-of-N (BoN) and majority voting behavior captured within a unified analytical framework. By explicitly characterizing training-inference interdependencies, our framework deepens theoretical understanding and supports principled algorithmic design and resource allocation.

cs.LG↗