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Oct 13

PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only resolved after costly energy evaluations. Here we introduce PackFlow, a flow matching framework for molecular crystal structure prediction (CSP) that generates heavy-atom crystal proposals by jointly sampling Cartesian coordinates and unit-cell lattice parameters given a molecular graph. This lattice-aware generation interfaces directly with downstream relaxation and lattice-energy ranking, positioning PackFlow as a scalable proposal engine within standard CSP pipelines. To explicitly steer generation toward physically favourable regions, we propose physics alignment, a reinforcement learning post-training stage that uses machine-learned interatomic potential energies and forces as stability proxies. Physics alignment improves physical validity without altering inference-time sampling. We validate PackFlow's performance against heuristic baselines through two distinct evaluations. First, on a broad unseen set of molecular systems, we demonstrate superior candidate generation capability, with proposals exhibiting greater structural similarity to experimental polymorphs. Second, we assess the full end-to-end workflow on two unseen CSP blind-test case studies, including relaxation and lattice-energy analysis. In both settings, PackFlow outperforms heuristics-based methods by concentrating probability mass in low-energy basins, yielding candidates that relax into lower-energy minima and offering a practical route to amortize the relax-and-rank bottleneck.

  • 9 authors
·
Feb 22

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, 2025 1

Dolphin: Long Context as a New Modality for Energy-Efficient On-Device Language Models

This paper presents Dolphin, a novel decoder-decoder architecture for energy-efficient processing of long contexts in language models. Our approach addresses the significant energy consumption and latency challenges inherent in on-device models. Dolphin employs a compact 0.5B parameter decoder to distill extensive contextual information into a memory embedding, substantially reducing the input length for the primary 7B parameter decoder model. Inspired by vision-language models, we repurpose the image embedding projector to encode long textual contexts, effectively treating extended context as a distinct modality. This innovative method enables processing of substantially longer contexts without the typical computational overhead associated with extended input sequences. Empirical evaluations demonstrate a 10-fold improvement in energy efficiency and a 5-fold reduction in latency compared to conventional full-length context processing methods without losing quality of the response. Our work contributes to the development of more sustainable and scalable language models for on-device applications, addressing the critical need for energy-efficient and responsive AI technologies in resource-constrained environments while maintaining the accuracy to understand long contexts. This research has implications for the broader field of natural language processing, particularly in the domain of efficient model design for resource-limited settings. By enabling more sophisticated AI capabilities on edge devices, Dolphin paves the way for advanced language processing in a wide range of applications where computational resources are at a premium. The Dolphin model is publicly available at https://huggingface.co/NexaAIDev/Dolphin.

  • 4 authors
·
Aug 28, 2024 4

Sample Count Is Not Enough: Candidate-Generation Strategy Shapes the Energy and Performance of LLM Test-Time Scaling

Test-time scaling can improve large language model reasoning by generating and combining multiple candidate responses. In sampling-based methods, the inference budget is often described by the number of generated candidates, N. However, N tells us how many candidates are generated, not how they are executed. The same candidate budget can be produced in one batched generation call or split across several sequential calls with smaller batch sizes. We first study the effect of increasing N on reasoning accuracy using Phi-3-mini and Qwen2.5-1.5B on 500 GSM8K prompts. As expected, increasing N from 1 to 8 improves accuracy by 8.4 percentage points for Phi-3-mini and 18.4 points for Qwen2.5-1.5B. However, accuracy alone does not show the systems cost of using a larger candidate budget. We therefore fix N = 8 and compare four generation schedules: 1x8, 2x4, 4x2, and 8x1, where axb denotes a generation calls with b candidates per call. We measure latency, throughput, GPU-hours, and gross GPU-device energy while keeping the total candidate count fixed. On A100 GPUs, eight serial calls use 4.64-4.86x as much gross GPU-device energy and have 5.77-6.12x the P95 latency of one batched call with eight candidates. The same pattern appears across three independently scheduled A100 nodes per model and in short-output SciQ/V100 experiments. These results show that candidate count alone is not enough to describe the systems cost of multi-candidate test-time scaling. When candidates are independent and memory allows it, fewer generation calls with larger batch sizes are more efficient. Evaluations should therefore report not only candidate count and accuracy, but also generation schedule and GPU-level systems metrics.

Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE

Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we investigate the capabilities and limitations of VQE algorithms implemented on current quantum hardware for determining molecular ground-state energies, focusing on the adaptive derivative-assembled pseudo-Trotter ansatz VQE (ADAPT-VQE). To address the significant computational challenges posed by molecular Hamiltonians, we explore various strategies to simplify the Hamiltonian, optimize the ansatz, and improve classical parameter optimization through modifications of the COBYLA optimizer. These enhancements are integrated into a tailored quantum computing implementation designed to minimize the circuit depth and computational cost. Using benzene as a benchmark system, we demonstrate the application of these optimizations on an IBM quantum computer. Despite these improvements, our results highlight the limitations imposed by current quantum hardware, particularly the impact of quantum noise on state preparation and energy measurement. The noise levels in today's devices prevent meaningful evaluations of molecular Hamiltonians with sufficient accuracy to produce reliable quantum chemical insights. Finally, we extrapolate the requirements for future quantum hardware to enable practical and scalable quantum chemistry calculations using VQE algorithms. This work provides a roadmap for advancing quantum algorithms and hardware toward achieving quantum advantage in molecular modeling.

  • 3 authors
·
Jun 4, 2025

The Open Polymers 2026 (OPoly26) Dataset and Evaluations

Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy technologies. While machine learning (ML) models have been trained on millions of quantum chemical atomistic simulations for materials and/or small molecular structures to enable efficient, accurate, and transferable predictions of chemical properties, polymers have largely not been included in prior datasets due to the computational expense of high quality electronic structure calculations on representative polymeric structures. Here, we address this shortcoming with the creation of the Open Polymers 2026 (OPoly26) dataset, which contains more than 6.57 million density functional theory (DFT) calculations on up to 360 atom clusters derived from polymeric systems, comprising over 1.2 billion total atoms. OPoly26 captures the chemical diversity that makes polymers intrinsically tunable and versatile materials, encompassing variations in monomer composition, degree of polymerization, chain architectures, and solvation environments. We show that augmenting ML model training with the OPoly26 dataset improves model performance for polymer prediction tasks. We also publicly release the OPoly26 dataset to help further the development of ML models for polymers, and more broadly, strive towards universal atomistic models.

  • 15 authors
·
Dec 28, 2025

From Tokens to Layers: Redefining Stall-Free Scheduling for LLM Serving with Layered Prefill

Large Language Model (LLM) inference in production must meet stringent service-level objectives for both time-to-first-token (TTFT) and time-between-token (TBT) while maximizing throughput under fixed compute, memory, and interconnect budgets. Modern serving systems adopt stall-free scheduling techniques such as chunked prefill, which splits long prompt processing along the token dimension and interleaves prefill with ongoing decode iterations. While effective at stabilizing TBT, chunked prefill incurs substantial overhead in Mixture-of-Experts (MoE) models: redundant expert weight loads increase memory traffic by up to 39% and inflate energy consumption. We propose layered prefill, a new scheduling paradigm that treats transformer layer groups as the primary scheduling unit. By vertically partitioning the model into contiguous layer groups and interleaving prefill and decode across the groups, layered prefill sustains stall-free decoding while eliminating chunk-induced MoE weight reloads. It reduces off-chip bandwidth demand, lowering TTFT by up to 70%, End-to-End latency by 41% and per-token energy by up to 22%. Evaluations show that layered prefill consistently improves the TTFT--TBT Pareto frontier over chunked prefill, reducing expert-load traffic and energy cost while maintaining stall-free decoding. Overall, shifting the scheduling axis from tokens to layers unlocks a new operating regime for high-efficiency, energy-aware LLM serving in co-located environments.

  • 5 authors
·
Oct 9, 2025

Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally activated events within the harmonic approximation of transition state theory. When combined directly with electronic structure calculations, the number of energy and atomic force evaluations needed for convergence is a primary issue. Here, we describe an efficient implementation of Gaussian process regression (GPR) acceleration of the minimum mode following method where a dimer is used to estimate the lowest eigenmode of the Hessian. A surrogate energy surface is constructed and updated after each electronic structure calculation. The method is applied to a test set of 500 molecular reactions previously generated by Hermez and coworkers [J. Chem. Theory Comput. 18, 6974 (2022)]. An order of magnitude reduction in the number of electronic structure calculations needed to reach the saddle point configurations is obtained by using the GPR compared to the dimer method. Despite the wide range in stiffness of the molecular degrees of freedom, the calculations are carried out using Cartesian coordinates and are found to require similar number of electronic structure calculations as an elaborate internal coordinate method implemented in the Sella software package. The present implementation of the GPR surrogate model in C++ is efficient enough for the wall time of the saddle point searches to be reduced in 3 out of 4 cases even though the calculations are carried out at a low Hartree-Fock level.

  • 5 authors
·
May 18, 2025 7

Power Systems Agent Benchmark: Executable Evaluation of AI Agents in Electric Power Engineering

Executable evaluation -- checking the consequences of an agent's actions with a program rather than grading its prose -- has become a prominent way to assess tool-using AI agents in software settings. Electric power engineering has not yet had an analogous benchmark: language-model use is still dominated by retrieval and text question answering, while agents acting on power-system artifacts remain mostly academic prototypes. We introduce the Power Systems Agent Benchmark, an executable benchmark for power-engineering agents. An agent receives a structured task and returns a structured solution; a deterministic evaluator recomputes the engineering quantities, checks operational constraints, and returns a feasibility flag, a normalized score, and explicit violations. The benchmark contains 41 task families across eight areas of power engineering, from power flow and protection to stability, microgrids, reliability, power quality, and forecasting. Each task is grounded in a citable source, standard, or documented engineering formulation. To resist contamination, held-out cases are synthesized on demand by per-family generators from private seeds: the construction is inspectable, but the instances remain private. In a reference evaluation with three command-line agents, the strongest score near the compact tier's ceiling, a smaller open model trails, and public and held-out performance are broadly consistent; a separate public-split grid with OpenCode and Aider probes harness effects. The reference evaluation doubles as quality control: unanimous failures flag candidate task or evaluator defects, and it exposed a latent evaluator bug missed by self-consistency checks. The evaluators are compact deterministic surrogates, but the task contract allows their internals to be upgraded to simulator-backed checks without changing how tasks are posed or solved.

  • 1 authors
·
Jul 1

EvalGIM: A Library for Evaluating Generative Image Models

As the use of text-to-image generative models increases, so does the adoption of automatic benchmarking methods used in their evaluation. However, while metrics and datasets abound, there are few unified benchmarking libraries that provide a framework for performing evaluations across many datasets and metrics. Furthermore, the rapid introduction of increasingly robust benchmarking methods requires that evaluation libraries remain flexible to new datasets and metrics. Finally, there remains a gap in synthesizing evaluations in order to deliver actionable takeaways about model performance. To enable unified, flexible, and actionable evaluations, we introduce EvalGIM (pronounced ''EvalGym''), a library for evaluating generative image models. EvalGIM contains broad support for datasets and metrics used to measure quality, diversity, and consistency of text-to-image generative models. In addition, EvalGIM is designed with flexibility for user customization as a top priority and contains a structure that allows plug-and-play additions of new datasets and metrics. To enable actionable evaluation insights, we introduce ''Evaluation Exercises'' that highlight takeaways for specific evaluation questions. The Evaluation Exercises contain easy-to-use and reproducible implementations of two state-of-the-art evaluation methods of text-to-image generative models: consistency-diversity-realism Pareto Fronts and disaggregated measurements of performance disparities across groups. EvalGIM also contains Evaluation Exercises that introduce two new analysis methods for text-to-image generative models: robustness analyses of model rankings and balanced evaluations across different prompt styles. We encourage text-to-image model exploration with EvalGIM and invite contributions at https://github.com/facebookresearch/EvalGIM/.

  • 17 authors
·
Dec 17, 2024

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

  • 17 authors
·
Oct 14, 2020

Three-in-One World Model: Energy-Based Consistency, Prediction, and Counterfactual Inference for Marketing Intervention

Marketing decisions reflect the interaction of latent consumer heterogeneity, time-varying internal states, and explicit interventions, a structure that current prediction- and language-oriented models do not capture in a unified manner. We propose a Three-in-One world-model architecture in which a Deep Boltzmann Machine (DBM) learns a frozen belief representation from demographics, time, and lagged actions and outcomes, with lightweight task-specific adapters attached on top. The same belief supports three tasks within a single framework: (i) energy-based consistency evaluation through the DBM's free energy, (ii) outcome prediction through adapters, and (iii) counterfactual inference by holding the belief fixed and varying only the action input given to the adapter. Using a controlled simulation in which the latent price sensitivity, promotion responsiveness, and base preference of each consumer are known, we show that the adapters match a strong MLP baseline on visit- and purchase-AUC while recovering heterogeneous treatment effects substantially better than S-, T-, X-, and DR-learner meta-learners and a Causal Forest baseline built on the same raw features, with the largest gap on a confounded price-promotion intervention. Complementing this, free-energy clamps systematically penalize counterfactual purchase trajectories that lack prior promotional exposure, and the penalty itself depends on the latent base preference in the expected direction. These results indicate that DBM beliefs disentangle latent traits in a form that survives counterfactual queries, providing an integrated world-model substrate for marketing intervention.

  • 1 authors
·
May 7

Accounting for AI Inference in Corporate GHG Inventories: A Four-Tier Methodology for Scope 3 Category 1 Reporting

AI inference services -- API subscriptions, enterprise chat tools, and SaaS products with embedded AI features -- fall unambiguously within Scope 3 Category 1 under the Corporate Sustainability Reporting Directive (CSRD), which requires disclosure for fiscal years starting January 2024. Yet no standardised methodology exists for including them in corporate GHG inventories. Current practice either omits the category entirely or applies a generic economic input-output (EEIO) factor calibrated to the ICT sector as a whole, overestimating AI inference emissions by 10-40x relative to physically derived alternatives. We propose a four-tier framework that matches estimation precision to the data organisations can realistically obtain, progressing from direct token-based physical estimation -- using GPU energy benchmarks and regional grid carbon intensities -- down to a spend-based EEIO fallback for services where no usage data exists. Emission factors are derived from peer-reviewed GPU energy benchmarks (ML.ENERGY Leaderboard v3), confirmed grid carbon intensities (EPA eGRID 2023; Ember 2023), and published water use effectiveness data (Li et al., 2025). Applied to a 200-person European firm, the framework yields a total below 1 tCO2e, illustrating that the compliance challenge is methodological rather than magnitude-driven. We further document a water-carbon trade-off that current ESG tools do not surface: Sweden's hydro-dominated grid delivers the lowest carbon intensity in our dataset but the highest water footprint, with direct implications for data centre location strategy.

  • 1 authors
·
Jun 8

Exploring the sustainable scaling of AI dilemma: A projective study of corporations' AI environmental impacts

The rapid growth of artificial intelligence (AI), particularly Large Language Models (LLMs), has raised concerns regarding its global environmental impact that extends beyond greenhouse gas emissions to include consideration of hardware fabrication and end-of-life processes. The opacity from major providers hinders companies' abilities to evaluate their AI-related environmental impacts and achieve net-zero targets. In this paper, we propose a methodology to estimate the environmental impact of a company's AI portfolio, providing actionable insights without necessitating extensive AI and Life-Cycle Assessment (LCA) expertise. Results confirm that large generative AI models consume up to 4600x more energy than traditional models. Our modelling approach, which accounts for increased AI usage, hardware computing efficiency, and changes in electricity mix in line with IPCC scenarios, forecasts AI electricity use up to 2030. Under a high adoption scenario, driven by widespread Generative AI and agents adoption associated to increasingly complex models and frameworks, AI electricity use is projected to rise by a factor of 24.4. Mitigating the environmental impact of Generative AI by 2030 requires coordinated efforts across the AI value chain. Isolated measures in hardware efficiency, model efficiency, or grid improvements alone are insufficient. We advocate for standardized environmental assessment frameworks, greater transparency from the all actors of the value chain and the introduction of a "Return on Environment" metric to align AI development with net-zero goals.

  • 6 authors
·
Jan 24, 2025 3

Measuring the environmental impact of delivering AI at Google Scale

The transformative power of AI is undeniable - but as user adoption accelerates, so does the need to understand and mitigate the environmental impact of AI serving. However, no studies have measured AI serving environmental metrics in a production environment. This paper addresses this gap by proposing and executing a comprehensive methodology for measuring the energy usage, carbon emissions, and water consumption of AI inference workloads in a large-scale, AI production environment. Our approach accounts for the full stack of AI serving infrastructure - including active AI accelerator power, host system energy, idle machine capacity, and data center energy overhead. Through detailed instrumentation of Google's AI infrastructure for serving the Gemini AI assistant, we find the median Gemini Apps text prompt consumes 0.24 Wh of energy - a figure substantially lower than many public estimates. We also show that Google's software efficiency efforts and clean energy procurement have driven a 33x reduction in energy consumption and a 44x reduction in carbon footprint for the median Gemini Apps text prompt over one year. We identify that the median Gemini Apps text prompt uses less energy than watching nine seconds of television (0.24 Wh) and consumes the equivalent of five drops of water (0.26 mL). While these impacts are low compared to other daily activities, reducing the environmental impact of AI serving continues to warrant important attention. Towards this objective, we propose that a comprehensive measurement of AI serving environmental metrics is critical for accurately comparing models, and to properly incentivize efficiency gains across the full AI serving stack.

  • 12 authors
·
Aug 20, 2025

Physion-Eval: Evaluating Physical Realism in Generated Video via Human Reasoning

Video generation models are increasingly used as world simulators for storytelling, simulation, and embodied AI. As these models advance, a key question arises: do generated videos obey the physical laws of the real world? Existing evaluations largely rely on automated metrics or coarse human judgments such as preferences or rubric-based checks. While useful for assessing perceptual quality, these methods provide limited insight into when and why generated dynamics violate real-world physical constraints. We introduce Physion-Eval, a large-scale benchmark of expert human reasoning for diagnosing physical realism failures in videos generated by five state-of-the-art models across egocentric and exocentric views, containing 10,990 expert reasoning traces spanning 22 fine-grained physical categories. Each generated video is derived from a corresponding real-world reference video depicting a clear physical process, and annotated with temporally localized glitches, structured failure categories, and natural-language explanations of the violated physical behavior. Using this dataset, we reveal a striking limitation of current video generation models: in physics-critical scenarios, 83.3% of exocentric and 93.5% of egocentric generated videos exhibit at least one human-identifiable physical glitch. We hope Physion-Eval will set a new standard for physical realism evaluation and guide the development of physics-grounded video generation. The benchmark is publicly available at https://huggingface.co/datasets/PhysionLabs/Physion-Eval.

  • 10 authors
·
Mar 19

Carbon Emissions and Large Neural Network Training

The computation demand for machine learning (ML) has grown rapidly recently, which comes with a number of costs. Estimating the energy cost helps measure its environmental impact and finding greener strategies, yet it is challenging without detailed information. We calculate the energy use and carbon footprint of several recent large models-T5, Meena, GShard, Switch Transformer, and GPT-3-and refine earlier estimates for the neural architecture search that found Evolved Transformer. We highlight the following opportunities to improve energy efficiency and CO2 equivalent emissions (CO2e): Large but sparsely activated DNNs can consume <1/10th the energy of large, dense DNNs without sacrificing accuracy despite using as many or even more parameters. Geographic location matters for ML workload scheduling since the fraction of carbon-free energy and resulting CO2e vary ~5X-10X, even within the same country and the same organization. We are now optimizing where and when large models are trained. Specific datacenter infrastructure matters, as Cloud datacenters can be ~1.4-2X more energy efficient than typical datacenters, and the ML-oriented accelerators inside them can be ~2-5X more effective than off-the-shelf systems. Remarkably, the choice of DNN, datacenter, and processor can reduce the carbon footprint up to ~100-1000X. These large factors also make retroactive estimates of energy cost difficult. To avoid miscalculations, we believe ML papers requiring large computational resources should make energy consumption and CO2e explicit when practical. We are working to be more transparent about energy use and CO2e in our future research. To help reduce the carbon footprint of ML, we believe energy usage and CO2e should be a key metric in evaluating models, and we are collaborating with MLPerf developers to include energy usage during training and inference in this industry standard benchmark.

  • 9 authors
·
Apr 22, 2021

It is not always greener on the other side: Greenery perception across demographics and personalities in multiple cities

Quantifying and assessing urban greenery is consequential for planning and development, reflecting the everlasting importance of green spaces for multiple climate and well-being dimensions of cities. Evaluation can be broadly grouped into objective (e.g., measuring the amount of greenery) and subjective (e.g., polling the perception of people) approaches, which may differ -- what people see and feel about how green a place is might not match the measurements of the actual amount of vegetation. In this work, we advance the state of the art by measuring such differences and explaining them through human, geographic, and spatial dimensions. The experiments rely on contextual information extracted from street view imagery and a comprehensive urban visual perception survey collected from 1,000 people across five countries with their extensive demographic and personality information. We analyze the discrepancies between objective measures (e.g., Green View Index (GVI)) and subjective scores (e.g., pairwise ratings), examining whether they can be explained by a variety of human and visual factors such as age group and spatial variation of greenery in the scene. The findings reveal that such discrepancies are comparable around the world and that demographics and personality do not play a significant role in perception. Further, while perceived and measured greenery correlate consistently across geographies (both where people and where imagery are from), where people live plays a significant role in explaining perceptual differences, with these two, as the top among seven, features that influences perceived greenery the most. This location influence suggests that cultural, environmental, and experiential factors substantially shape how individuals observe greenery in cities.

  • 12 authors
·
Dec 18, 2025

CRAFT: Clustering Rubrics to Diagnose Weak LLM Capabilities and Generate Targeted Fine-Tuning Data

Evaluations should do more than measure a models current performance. They should tell us what to fix for the next model iteration and provide a way to generate targeted post training data. Most evaluation pipelines identify weak examples, topics, or categories, but they leave the underlying capability failure implicit: they say where a model fails, not why. We introduce CRAFT, a method that converts any rubric based evaluation dataset into a model specific diagnosis of weak capabilities. CRAFT treats each grading criterion as a capability probe: it extracts a capability description from every prompt rubric pair, clusters these descriptions into a hierarchical capability tree, scores the target model at every node, and selects low performing nodes dynamically across tree levels, at the granularity where each failure is clearest. The selected weak capabilities then direct the generation of targeted supervised finetuning data. Holding the data generation, finetuning, and evaluation setup fixed, we compare CRAFT against prompt level EvalTree clustering and untargeted random generation on four open source models, two professional domains (finance and legal), and 13 held out benchmarks disjoint from the diagnostic data. CRAFT achieves the strongest finance domain average for all four models under repeated temperature decoding; on legal domain, it is strongest for three of four models and remains within the decoding variance bands of the best baseline on the fourth. Diagnosing weaknesses at the level of rubric criteria, rather than prompts or categories, thus yields both a sharper picture of what a model cannot do and measurably better models after finetuning on that diagnosis.

  • 6 authors
·
Jul 16