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Dec 9

The Generative Energy Arena (GEA): Incorporating Energy Awareness in Large Language Model (LLM) Human Evaluations

The evaluation of large language models is a complex task, in which several approaches have been proposed. The most common is the use of automated benchmarks in which LLMs have to answer multiple-choice questions of different topics. However, this method has certain limitations, being the most concerning, the poor correlation with the humans. An alternative approach, is to have humans evaluate the LLMs. This poses scalability issues as there is a large and growing number of models to evaluate making it impractical (and costly) to run traditional studies based on recruiting a number of evaluators and having them rank the responses of the models. An alternative approach is the use of public arenas, such as the popular LM arena, on which any user can freely evaluate models on any question and rank the responses of two models. The results are then elaborated into a model ranking. An increasingly important aspect of LLMs is their energy consumption and, therefore, evaluating how energy awareness influences the decisions of humans in selecting a model is of interest. In this paper, we present GEA, the Generative Energy Arena, an arena that incorporates information on the energy consumption of the model in the evaluation process. Preliminary results obtained with GEA are also presented, showing that for most questions, when users are aware of the energy consumption, they favor smaller and more energy efficient models. This suggests that for most user interactions, the extra cost and energy incurred by the more complex and top-performing models do not provide an increase in the perceived quality of the responses that justifies their use.

  • 5 authors
·
Jul 17 1

FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein Backmapping

Coarse-grained (CG) molecular models of proteins can substantially increase the time and length scales accessible to molecular dynamics simulations of proteins, but recovery of accurate all-atom (AA) ensembles from CG simulation trajectories can be essential for exposing molecular mechanisms of folding and docking and for calculation of physical properties requiring atomistic detail. The recently reported deep generative model FlowBack restores AA detail to protein C-alpha traces using a flow-matching architecture and demonstrates state-of-the-art performance in generation of AA structural ensembles. Training, however, is performed exclusively on structural data and the absence of any awareness of interatomic energies or forces within training results in small fractions of incorrect bond lengths, atomic clashes, and otherwise high-energy structures. In this work, we introduce FlowBack-Adjoint as a lightweight enhancement that upgrades the pre-trained FlowBack model through a one-time, physics-aware post-training pass. Auxiliary contributions to the flow introduce physical awareness of bond lengths and Lennard-Jones interactions and gradients of a molecular mechanics force field energy are incorporated via adjoint matching to steer the FlowBack-Adjoint vector field to produce lower-energy configurations. In benchmark tests against FlowBack, FlowBack-Adjoint lowers single-point energies by a median of ~78 kcal/mol.residue, reduces errors in bond lengths by >92%, eliminates >98% of molecular clashes, maintains excellent diversity of the AA configurational ensemble, and produces configurations capable of initializing stable all-atom molecular dynamics simulations without requiring energy relaxation. We propose FlowBack-Adjoint as an accurate and efficient physics-aware deep generative model for AA backmapping from C-alpha traces.

  • 3 authors
·
Aug 5