Liaoyaqi Wang

Chunsheng Zuo, Liaoyaqi Wang, William Jurayj et al.

Parametric retrieval augmentation encodes document information into lightweight, document-specific modules such as LoRA adapters, reducing the need to include all evidence as input context. However, it remains unclear how this parameter-side memory interacts with context-side memory stored in the KV cache. We study this interaction in document-level question answering by progressively evicting document key-value states and measuring when a document LoRA contributes beyond the retained context. We find that document LoRA adds little when the KV cache is largely intact, but becomes increasingly useful under aggressive compression, recovering 13-21 ROUGE-L points when no document context remains. The gain is largest when the base model encodes the document, and the adapter is applied only during answer generation, suggesting that document LoRA is better understood as decoding-time parametric memory than as a document encoder. Finally, QA-style supervision produces substantially stronger adapters than raw-context next-token-prediction. These results position document LoRA as a complementary memory channel whose value emerges precisely when context-side evidence is scarce.

Aritra Roy, Kevin Shen, Andrew MacBride et al.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Liaoyaqi Wang, Chunsheng Zuo, William Jurayj et al.

Scaling test-time computation with reinforcement learning (RL) has emerged as a reliable path to improve large language models (LLM) reasoning ability. Yet, outcome-based reward often incentivizes models to be overconfident, leading to hallucinations, unreliable confidence-based control, and unnecessary compute allocation. We introduce Reinforcement Learning with Confidence Margin (\textbf{RLCM}), a calibration-aware RL framework that jointly optimizes correctness and confidence reliability via a margin-enhanced process reward over intermediate-budget completions. Rather than aligning confidence to correctness likelihoods, RLCM encourages to widen the confidence margin between correct and incorrect steps within a single reasoning trajectory. Across mathematical, code, logic and science benchmarks, our method substantially improves calibration while maintaining or improving accuracy. We further show that, with calibrated confidence signals, the resulting models enable more efficient conformal risk control and effective confidence-weighted aggregation.

Wenhao Zheng, Liaoyaqi Wang, Dongshen Peng et al.

The clinical trial is a pivotal and costly process, often spanning multiple years and requiring substantial financial resources. Therefore, the development of clinical trial outcome prediction models aims to exclude drugs likely to fail and holds the potential for significant cost savings. Recent data-driven attempts leverage deep learning methods to integrate multimodal data for predicting clinical trial outcomes. However, these approaches rely on manually designed modal-specific encoders, which limits both the extensibility to adapt new modalities and the ability to discern similar information patterns across different modalities. To address these issues, we propose a multimodal mixture-of-experts (LIFTED) approach for clinical trial outcome prediction. Specifically, LIFTED unifies different modality data by transforming them into natural language descriptions. Then, LIFTED constructs unified noise-resilient encoders to extract information from modal-specific language descriptions. Subsequently, a sparse Mixture-of-Experts framework is employed to further refine the representations, enabling LIFTED to identify similar information patterns across different modalities and extract more consistent representations from those patterns using the same expert model. Finally, a mixture-of-experts module is further employed to dynamically integrate different modality representations for prediction, which gives LIFTED the ability to automatically weigh different modalities and pay more attention to critical information. The experiments demonstrate that LIFTED significantly enhances performance in predicting clinical trial outcomes across all three phases compared to the best baseline, showcasing the effectiveness of our proposed key components.

Liaoyaqi Wang, Zhengping Jiang, Anqi Liu et al.

We present a state-of-the-art model for fine-grained probability estimation of propositions conditioned on context. Recent advances in large language models (LLMs) have significantly enhanced their reasoning capabilities, particularly on well-defined tasks with complete information. However, LLMs continue to struggle with making accurate and well-calibrated probabilistic predictions under uncertainty or partial information. While incorporating uncertainty into model predictions often boosts performance, obtaining reliable estimates of that uncertainty remains understudied. In particular, LLM probability estimates tend to be coarse and biased towards more frequent numbers. Through a combination of human and synthetic data creation and assessment, scaling to larger models, and better supervision, we propose a set of strong and precise probability estimation models. We conduct systematic evaluations across tasks that rely on conditional probability estimation and show that our approach consistently outperforms existing fine-tuned and prompting-based methods by a large margin.