Ziming Li
Publications
SupraBench: A Benchmark for Supramolecular Chemistry
Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.
MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback
Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.
OneReason Technical Report
Generative recommendation models in the OneRec family have been widely deployed in many real-world services, such as short-video, live-streaming, advertising, and e-commerce. However, these generative models can only benefit from the scaling advantage, while their reasoning ability is hard to activate, since we cannot construct meaningful Chain-of-Thought (CoT) sequences consisting of itemic tokens only. Inspired by the success of the reasoning-style ``think before answer'' paradigm in the LLM field, we conduct preliminary studies (i.e., OneRec-Think, OpenOneRec) to explore reasoning capability in generative recommendation. Nevertheless, we notice an unexpected phenomenon: the thinking mode does not show advantages over the non-thinking mode. Drawing insights from recent findings on CoT robustness in multi-modal language models, we argue that effective reasoning in recommendation rests on two factors: perception, the ability to ground itemic tokens in their underlying language semantics, and cognition, the ability to reorganize a user's behavior sequence into coherent latent interest points. We therefore propose OneReason, which includes: (1) strong itemic token perception in pre-training, (2) a three-level cognition-enhanced CoT format for recommendation tasks in SFT, and (3) a specialize-then-unify training recipe in RL to enhance the thinking ability.
Reinforcement Learning with Robust Rubric Rewards
While Reinforcement Learning with Verifiable Rewards (RLVR) is effective for deterministically checkable tasks, many vision-language tasks are partially verifiable, demanding multi-criteria supervision (e.g., perceptual details, reasoning steps, and constraints). Rubrics provide a natural interface for this fine-grained supervision, but their effectiveness depends on the execution accuracy during online RL. We propose Reinforcement Learning with Robust Rubric Rewards ($\text{RLR}^3$), extending RLVR from task-level verification to criterion-level verification. $\text{RLR}^3$ routes instance-specific rubrics through two execution paths: an LLM-as-an-extractor paired with a deterministic verifier, or an LLM-as-a-Judge for non-verifiable criteria. To ensure faithful scoring, $\text{RLR}^3$ introduce a minimal exposure strategy that masks ground truths from extractors and images from judges. Furthermore, $\text{RLR}^3$ employs hierarchical aggregation to prioritize essential criteria over additional criteria, and mitigates score saturation within rollout groups. Evaluated on Qwen3-VL-30B-A3B across 15 benchmarks, $\text{RLR}^3$ consistently outperforms RLVR, yielding a 4.7-point improvement over the base model and exceeding the official instruct-to-thinking model gap. Controlled audits confirm our deterministic verification and minimal exposure significantly reduce exploitable false positives.
Kwai Summary Attention Technical Report
Long-context ability, has become one of the most important iteration direction of next-generation Large Language Models, particularly in semantic understanding/reasoning, code agentic intelligence and recommendation system. However, the standard softmax attention exhibits quadratic time complexity with respect to sequence length. As the sequence length increases, this incurs substantial overhead in long-context settings, leading the training and inference costs of extremely long sequences deteriorate rapidly. Existing solutions mitigate this issue through two technique routings: i) Reducing the KV cache per layer, such as from the head-level compression GQA, and the embedding dimension-level compression MLA, but the KV cache remains linearly dependent on the sequence length at a 1:1 ratio. ii) Interleaving with KV Cache friendly architecture, such as local attention SWA, linear kernel GDN, but often involve trade-offs among KV Cache and long-context modeling effectiveness. Besides the two technique routings, we argue that there exists an intermediate path not well explored: {Maintaining a linear relationship between the KV cache and sequence length, but performing semantic-level compression through a specific ratio $k$}. This $O(n/k)$ path does not pursue a ``minimum KV cache'', but rather trades acceptable memory costs for complete, referential, and interpretable retention of long distant dependency. Motivated by this, we propose Kwai Summary Attention (KSA), a novel attention mechanism that reduces sequence modeling cost by compressing historical contexts into learnable summary tokens.
Visual Preference Optimization with Rubric Rewards
The effectiveness of Direct Preference Optimization (DPO) depends on preference data that reflect the quality differences that matter in multimodal tasks. Existing pipelines often rely on off-policy perturbations or coarse outcome-based signals, which are not well suited to fine-grained visual reasoning. We propose rDPO, a preference optimization framework based on instance-specific rubrics. For each image-instruction pair, we create a checklist-style rubric of essential and additional criteria to score responses from any possible policies. The instruction-rubric pool is built offline and reused during the construction of on-policy data. On public reward modeling benchmarks, rubric-based prompting massively improves a 30B-A3B judge and brings it close to GPT-5.4. On public downstream benchmarks, rubric-based filtering raises the macro average to 82.69, whereas outcome-based filtering drops it to 75.82 from 81.14. When evaluating scalability on a comprehensive benchmark, rDPO achieves 61.01, markedly outperforming the style-constrained baseline (52.36) and surpassing the 59.48 base model. Together, these results show that visual preference optimization benefits from combining on-policy data construction with instance-specific criterion-level feedback.
Not All Tokens See Equally: Perception-Grounded Policy Optimization for Large Vision-Language Models
While Reinforcement Learning from Verifiable Rewards (RLVR) has advanced reasoning in Large Vision-Language Models (LVLMs), prevailing frameworks suffer from a foundational methodological flaw: by distributing identical advantages across all generated tokens, these methods inherently dilute the learning signals essential for optimizing the critical, visually-grounded steps of multimodal reasoning. To bridge this gap, we formulate \textit{Token Visual Dependency}, quantifying the causal information gain of visual inputs via the Kullback-Leibler (KL) divergence between visual-conditioned and text-only predictive distributions. Revealing that this dependency is highly sparse and semantically pivotal, we introduce Perception-Grounded Policy Optimization (PGPO), which is a novel fine-grained credit assignment framework that dynamically reshapes advantages at the token level. Through a threshold-gated, mass-conserving mechanism, PGPO actively amplifies learning signals for visually-dependent tokens while suppressing gradient noise from linguistic priors. Extensive experiments based on the Qwen2.5-VL series across seven challenging multimodal reasoning benchmarks demonstrate that PGPO boosts models by 18.7% on average. Both theoretical and empirical analyses confirm that PGPO effectively reduces gradient variance, prevents training collapse, and acts as a potent regularizer for robust, perception-grounded multimodal reasoning. Code will be published on https://github.com/Yzk1114/PGPO.
Graph is a Substrate Across Data Modalities
Graphs provide a natural representation of relational structure that arises across diverse domains. Despite this ubiquity, graph structure is typically learned in a modality- and task-isolated manner, where graph representations are constructed within individual task contexts and discarded thereafter. As a result, structural regularities across modalities and tasks are repeatedly reconstructed rather than accumulated at the level of intermediate graph representations. This motivates a representation-learning question: how should graph structure be organized so that it can persist and accumulate across heterogeneous modalities and tasks? We adopt a representation-centric perspective in which graph structure is treated as a structural substrate that persists across learning contexts. To instantiate this perspective, we propose G-Substrate, a graph substrate framework that organizes learning around shared graph structures. G-Substrate comprises two complementary mechanisms: a unified structural schema that ensures compatibility among graph representations across heterogeneous modalities and tasks, and an interleaved role-based training strategy that exposes the same graph structure to multiple functional roles during learning. Experiments across multiple domains, modalities, and tasks show that G-Substrate outperforms task-isolated and naive multi-task learning methods.
SIN-Bench: Tracing Native Evidence Chains in Long-Context Multimodal Scientific Interleaved Literature
Evaluating whether multimodal large language models truly understand long-form scientific papers remains challenging: answer-only metrics and synthetic "Needle-In-A-Haystack" tests often reward answer matching without requiring a causal, evidence-linked reasoning trace in the document. We propose the "Fish-in-the-Ocean" (FITO) paradigm, which requires models to construct explicit cross-modal evidence chains within native scientific documents. To operationalize FITO, we build SIN-Data, a scientific interleaved corpus that preserves the native interleaving of text and figures. On top of it, we construct SIN-Bench with four progressive tasks covering evidence discovery (SIN-Find), hypothesis verification (SIN-Verify), grounded QA (SIN-QA), and evidence-anchored synthesis (SIN-Summary). We further introduce "No Evidence, No Score", scoring predictions when grounded to verifiable anchors and diagnosing evidence quality via matching, relevance, and logic. Experiments on eight MLLMs show that grounding is the primary bottleneck: Gemini-3-pro achieves the best average overall score (0.573), while GPT-5 attains the highest SIN-QA answer accuracy (0.767) but underperforms on evidence-aligned overall scores, exposing a gap between correctness and traceable support.