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Gautam Anand

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cond-mat.mtrl-sci Machine Learning Software Engineering

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preprint2026arXiv

SWE Atlas: Benchmarking Coding Agents Beyond Issue Resolution

We introduce SWE Atlas, a benchmark suite for coding agents spanning three professional software engineering workflows: Codebase Q&A (124 tasks), Test Writing (90 tasks), and Refactoring (70 tasks). SWE Atlas differs from prior SWE benchmarks in three key ways: it targets underrepresented but practically important task categories, uses comprehensive category-specific evaluation protocols, and adopts under-specified, agentic task formulations that better reflect real-world usage. Its evaluation framework combines programmatic checks with rubric-based assessment. This goes beyond functional correctness, evaluating software engineering quality, including test and refactor completeness, maintainability, reusable abstractions, and codebase hygiene. We evaluate a range of frontier and open-weight models on SWE Atlas and find that GPT-5.4 and Opus 4.7 achieve the strongest overall performance, while even the best open-weight models score poorly. Our analysis suggests that top models rely on extensive codebase exploration and runtime-driven reasoning. However, even top models consistently struggle with subtle edge cases, complex runtime analysis, and adherence to software engineering best practices. Overall, SWE Atlas provides a complementary evaluation suite for measuring both correctness and engineering quality in coding agents.

preprint2022arXiv

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions as it represents the ab initio model to full order, rather than in two-centre or three-centre approximations. We achieve this by introducing an extension to the Atomic Cluster Expansion (ACE) descriptor that represents Hamiltonian matrix blocks that transform equivariantly with respect to the full rotation group. The approach produces analytical linear models for the Hamiltonian and overlap matrices. Through an application to aluminium, we demonstrate that it is possible to train models from a handful of structures computed with density functional theory, and apply them to produce accurate predictions for the electronic structure. The model generalises well and is able to predict defects accurately from only bulk training data.