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Chengqian Zhang

Chengqian Zhang contributes to research discovery and scholarly infrastructure.

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Machine Learning physics.comp-ph Artificial Intelligence cond-mat.mtrl-sci physics.chem-ph

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preprint2026arXiv

CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models

Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained universal machine learning interatomic potentials (MLIPs) via energy probing, and show this gap can be closed by a simple training-time alignment. We propose Crystal REPresentation Alignment (CrystalREPA), a plug-and-play framework that aligns the atom-wise hidden states of generative encoders with frozen MLIP representations through an element-aware contrastive objective, transferring stability-aware atomistic priors with marginal training overhead and no additional inference cost. Across three generative frameworks, ten MLIP teachers, and two benchmark datasets, CrystalREPA consistently improves the thermodynamic stability, structural validity, and structural fidelity of generated crystals. Equally important, we find that an MLIP's transfer effectiveness is poorly predicted by its accuracy on standard leaderboards (e.g., Matbench Discovery) but strongly predicted by the distinguishability of its atom-wise representation space, yielding a practical, accuracy-independent criterion for selecting MLIP teachers for generative transfer.

preprint2026arXiv

Hybrid-LoRA: Bridging Full Fine-Tuning and Low-Rank Adaptation for Post-Training

Post-training has become essential for adapting large language models (LLMs) to complex downstream behaviors, including instruction following, preference alignment, and multi-step reasoning. Reinforcement learning with verifiable rewards (RLVR) has recently emerged as a particularly effective post-training paradigm for improving reasoning capabilities, with critic-free algorithms such as GRPO and GSPO enabling scalable optimization. However, RLVR post-training with full fine-tuning (FFT) requires substantial GPU memory and incurs high training costs. Although parameter-efficient fine-tuning (PEFT) methods, such as Low-Rank Adaptation (LoRA), effectively reduce computational costs, they often suffer from a noticeable performance gap compared to full fine-tuning in post-training for complex reasoning tasks. In this paper, we propose Hybrid-LoRA, an efficient hybrid post-training framework that selectively applies full fine-tuning to a small subset of modules less suited to low-rank adaptation, while adapting the remaining components with LoRA. We introduce a novel Hybrid-LoRA Score to rank candidate modules according to their sensitivity to low-rank adaptation under a fixed parameter budget. Experiments show that Hybrid-LoRA closely matches full fine-tuning performance under a 10% full fine-tuning module budget, with the remaining candidate modules adapted by LoRA, consistently outperforming four state-of-the-art PEFT post-training baselines, achieving improvements of up to 5.65% and on average 4.36% over the best baseline.

preprint2026arXiv

Multi-Task Fine-Tuning Enables Robust Out-of-Distribution Generalization in Atomistic Models

Accurate de novo molecular and materials design requires structure-property models that generalize beyond known regimes. Although pretrained atomistic models achieve strong in-distribution accuracy after fine-tuning, their reliability under out-of-distribution (OOD) conditions remains unclear. We identify a critical failure mode in downstream adaptation: standard fine-tuning induces representation collapse, erasing pretrained chemical and structural priors and severely degrading OOD performance. To address this limitation, we propose multi-task fine-tuning (MFT), which jointly optimizes downstream property prediction with a physically grounded force-field objective inherited from pretraining. This approach preserves essential chemical priors while enabling task-specific adaptation. Across molecular and materials benchmarks, MFT consistently improves OOD generalization, approaching the theoretical limit set by in-distribution accuracy, while outperforming standard fine-tuning, training from scratch, and state-of-the-art task-specific models. These results establish safe adaptation as a central requirement for large atomistic models and position MFT as a practical and data-efficient pathway toward robust molecular and materials discovery.

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