Jiaqing Xie
Publications
Reachability Is Not Realization: Tracing the Sources of LLM Benchmark Gains
Benchmark gains are often treated as evidence of greater LLM capability. Yet the same gain can reflect different changes in model behavior. A model may reach new answers, or produce answers that were already within reach. Aggregate scores do not distinguish these changes question by question. We establish a question-level audit under fixed budgets, temperatures, and answer formats. A question is realized when the default deployment procedure produces the correct answer. A question is reachable when a specified probe finds that answer within a fixed budget. We first test whether inference-time layer routing can expand reachability. Under a matched budget, random routes match or exceed structured search in all 43 model and task settings. Answer-blind procedures retain almost none of this gain, which instead requires access to the correct answer. We then ask why reachable answers sometimes fail to appear. Across six cases spanning 0.5B to 31B, silencing one identified MLP block repairs 68 to 92 percent of a predefined failure set. We next test whether training closes the gap by expanding reachability. In five of six matched evaluations, deployed performance rises while the reachable ceiling remains flat or falls. For DAPO, the deployed score rises by 14.7 points while the reachable ceiling falls by 13.3 points. Across the settings we audit, realization and reachability therefore do not always change together. Claims of capability expansion should report both realized performance and reachability under matched evaluation conditions. Code is available at https://github.com/LiZaiyuan0619/reachability-not-realization
Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts
Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters. Yet forecast error varies sharply across steps, and open-loop caches trust the forecast in full at every skipped step. This fixed trust is what breaks as acceleration turns aggressive. The missing question is not only how to forecast better, but when and how much to trust a forecast. We show that reliability can be observed from the cache itself. Two forecasts agree where the feature trajectory is smooth, and they diverge where prediction turns hard. Their disagreement is a cheap runtime signal, and it costs no extra denoiser evaluation. Based on this signal, we introduce RACER, a training-free closed-loop controller with two responses. It continuously shrinks uncertain forecasts toward the last computed feature. At the riskiest steps, RACER refreshes the feature and repays the added evaluation by skipping a later scheduled one. We derive a deterministic error bound for the shrinkage and empirically evaluate its validity and tightness across acceleration regimes. At the same number of denoiser evaluations, RACER improves the strongest open-loop baseline across SD3.5-Large, FLUX.1-dev, Wan2.1-14B, and HunyuanVideo on DrawBench, VBench, and COCO. On SD3.5, we further show that RACER samples faster at equal quality. RACER generalizes across forecasting designs as well. For example, it recovers much of the quality lost on a Taylor base. These results show that reliable diffusion acceleration also depends on how forecasts are used. Code is available at https://github.com/LiZaiyuan0619/RACER
ABOPD: Antibody CDR Design via On-Policy Distillation
Antibodies are essential therapeutic molecules, and their complementarity-determining regions (CDRs) form the primary antigen-recognition interface. Recent protein generative models have demonstrated broad capabilities in biomolecular design, yet post-training strategies for downstream objectives remain limited. Standard denoising training operates on noisy states obtained by perturbing native structures, whereas recursive generation proceeds through model-generated intermediate states. For flexible antibody CDR loops such as CDR-H3, this mismatch can allow backbone deviations to accumulate along the denoising trajectory and compromise antigen-facing loop geometry. We introduce ABOPD, an antibody design framework based on on-policy distillation that leverages privileged native geometry during training to supervise states visited along the model's own denoising trajectories. With this fine-grained structural supervision, ABOPD substantially improves structural recovery on RAbD CDR-H3 generation, reducing RMSD by 0.42 Å (from 2.37 Å to 1.95 Å) and outperforming supervised fine-tuning and offline distillation controls, offering a path to higher-fidelity protein design.
OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
SkillsInjector: Dynamic Skill Context Construction for LLM Agents
LLM agents now draw on growing skill libraries to handle complex tasks. However, injecting more skills does not always improve task completion and can even degrade it. Existing methods still treat skill injection as a static step, selecting skills with fixed criteria, fixing the budget in advance, and leaving descriptions unchanged. We argue that this static treatment can undermine the utility of skills, because which skills are exposed, how many are included, and how they are presented all affect downstream performance. We propose SkillsInjector, a two-stage adaptive method that jointly addresses these decisions. First, a context planner learns execution-grounded skill preferences and admits an adaptive number of skills for each task. A set-aware renderer then tailors how selected descriptions are presented relative to their co-injected neighbors. Across tau2-bench, SkillsBench, and ALFWorld, SkillsInjector achieves the highest score, improving over the strongest baseline by 3.9, 6.1, and 7.3 percentage points, respectively. Ablation studies show that skill selection, adaptive budgeting, and set-aware rendering each contribute to the gain. These results show that skill-augmented agents benefit from optimizing the injected context itself. Code will be released upon publication
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and retrieval-based methods have shown promise, they rely heavily on large corpora of computed spectra and exhibit notable performance drops when applied to experimental measurements. To address these issues, we build NMRSpec, a large-scale corpus of experimental $^1$H and $^{13}$C spectra mined from chemical literature, and propose NMRTrans, which models spectra as unordered peak sets and aligns the model's inductive bias with the physical nature of NMR. To our best knowledge, NMRTrans is the first NMR Transformer trained solely on large-scale experimental spectra and achieves state-of-the-art performance on experimental benchmarks, improving Top-10 Accuracy over the strongest baseline by +17.82 points (61.15% vs. 43.33%), and underscoring the importance of experimental data and structure-aware architectures for reliable NMR structure elucidation.