P. Heng
Publications
PARM: Pipeline-Adapted Reward Model
Reward models (RMs) are central to aligning large language models (LLMs) with human preferences, powering RLHF and advanced decoding strategies. While most prior work focuses on single-step generation, real-world applications increasingly adopt multi-stage LLM pipelines, where effective reward guidance remains underexplored. We investigate this through code generation for combinatorial optimization, constructing a pipeline that integrates reward models into both formulation and solution stages. We identify a critical challenge: inconsistency between reward model predictions and actual pipeline execution outcomes. To address this, we propose the Pipeline-Adapted Reward Model (PARM), which leverages pipeline-specific data and direct preference optimization to align rewards with downstream feedback. We instantiate PARM as a two-stage pipeline (formulation -> code generation) and evaluate it on four public optimization benchmarks, measuring execution rate and solving accuracy against baselines and sampling methods. A supplementary cross-domain experiment on GSM8K assesses transferability. Results demonstrate that PARM consistently improves pipeline output quality and stability, providing new insights into reward modeling for multi-stage LLM reasoning.
An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning interatomic potentials. Although modern SO(3)-equivariant neural potentials achieve high accuracy for short-range chemistry, they cannot represent the anisotropic, slowly decaying multipolar correlations governing realistic materials, while existing long-range extensions either break SO(3) equivariance or fail to maintain energy-force consistency. Here we introduce EquiEwald, a unified neural interatomic potential that embeds an Ewald-inspired reciprocal-space formulation within an irreducible SO(3)-equivariant framework. By performing equivariant message passing in reciprocal space through learned equivariant k-space filters and an equivariant inverse transform, EquiEwald captures anisotropic, tensorial long-range correlations without sacrificing physical consistency. Across periodic and aperiodic benchmarks, EquiEwald captures long-range electrostatic behavior consistent with ab initio reference data and consistently improves energy and force accuracy, data efficiency, and long-range extrapolation. These results establish EquiEwald as a physically principled paradigm for long-range-capable machine-learning interatomic potentials.