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.

ProPlay: Procedural World Models for Self-Evolving LLM Agents

Self-evolving agents are expected to improve through interaction without external supervision, but this remains difficult in partially observable environments where agents must explore actively, learn from limited feedback, and decide when to trust prior experience. Existing LLM-agent methods often rely on memory or planning modules, yet they rarely close the loop between them to continually refine an internal understanding of environment dynamics. We introduce ProPlay, a procedural world model that supports procedure-level preplay, where agents can rehearse future procedural paths using the learned world knowledge. Rather than representing experience as isolated rules or low-level action constraints, ProPlay abstracts successful trajectories into procedures and organizes them in a procedure graph that captures causal transitions among task stages. Each transition is associated with a reliability record embedding to estimate its task-specific contribution from past outcomes. Before each episode, ProPlay simulates future procedural trajectories over known graph structures as structured soft guidance; after execution, it refines the graph using environment feedback. Experiments on public benchmarks show that ProPlay consistently improves environment understanding and self-evolution capability over strong baselines. Our code has been released in https://github.com/antman9914/proplay.

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.

Counterfactual Graph for Multi-Agent LLM Calibration

Multi-agent LLM systems often treat agreement as evidence: when many agents in a panel give the same answer, that answer is assumed to be more reliable. We show that this assumption can fail after agents communicate. Communication can induce correlated failures and false consensus, so the same vote share may reflect reliable agreement in one topology but over-confidence in another. We propose CAGE-CAL, a counterfactual agent-graph calibration framework for multi-agent LLMs. For each query, CAGE-CAL compares an observed post-communication agent graph with a matched counterfactual no-communication graph, capturing both pairwise failure correlations and group-level dependencies. Rather than simply counting how many agents agree, CAGE-CAL estimates the counterfactual shift between observed and no-communication dependence, and calibrates confidence accordingly. Across five benchmarks, CAGE-CAL improves reliability discrimination with competitive ECE, and its calibrated confidence further improves topology selection over the best fixed-topology strategy.

Where LLM Annotators Fail: Label-Free Learning on Graphs with LLMs

Node classification on graphs often requires labeled nodes, yet obtaining labels at graph scale is expensive. When node attributes contain semantic content, such as paper abstracts, web pages, or product descriptions, large language models (LLMs) can provide low-cost supervision by annotating a small subset of nodes. However, these LLM-generated labels are noisy, and existing label-free graph learning methods usually treat this noise as either global or class-conditional. We find that LLM annotation errors are not only class-dependent but also region-dependent: within the same class, reliability can vary sharply across feature-space clusters. In light of this, we propose Cluster-Aware Noise Estimation (CANE), a label-free learning framework that estimates cluster-conditional LLM reliability without ground truth labels, and uses this estimate to decide which pseudo-labels to trust, and which labels to correct. Across various graph benchmarks and GNN backbones, CANE improves over the strongest label-free baselines, with the largest gains on datasets exhibiting stronger cluster-conditional noise.

In-Context Optimization for Retrieval-Augmented Generation: A Gradient-Descent Perspective

In-context learning has recently been linked to implicit gradient descent in linear self-attention models, suggesting that context can induce a forward-pass update. Retrieval-augmented generation (RAG) also relies on context, but retrieved documents are usually treated as static evidence rather than signals for adaptation. We study RAG as an in-context optimization process. First, we show that one linear self-attention layer can implement one gradient-descent step on a unified linearized RAG objective covering both projection-based and dot-product retrieval interfaces. This gives an exact regime where retrieval-augmented prediction and in-context optimization coincide. We use this result not as a literal model of LLM computation, but as a guide for adapting the interaction between queries and retrieved evidence. We then test the boundary of this correspondence: it remains stable under controlled linear extensions, but becomes feature-distribution dependent under nonlinear architectures. Finally, we turn this view into a lightweight method for frozen RAG LLMs. The method keeps the retriever and backbone fixed, and predicts a context-conditioned update to a generator-side evidence-use interface. Across seven QA benchmarks, two retrievers, and two frozen LLM backbones, this forward-only update improves a shared-interface baseline, transfers to held-out tasks, and approaches test-time gradient adaptation at much lower per-query cost.

On the Safety of Graph Representation Learning

Graph representation learning (GRL) has evolved from topology-only graph embeddings to task-specific supervised GNNs, and more recently to reusable representations and graph foundation models (GFMs). However, existing evaluations mainly measure clean transfer, adaptation, and task coverage. It remains unclear whether GRL methods stay reliable when deployment stresses affect graph signals, graph contexts, label support, structural groups, or predictive evidence. We introduce GRL-Safety, a multi-axis safety evaluation benchmark for GRL. GRL-Safety evaluates twelve representative methods, spanning topology-only embedding methods, supervised GNNs, self-supervised graph models, and GFMs, on twenty-five graph datasets under standardized evaluation conditions while preserving method-native adaptation. The evaluation covers five safety axes: corruption robustness, OOD generalization, class imbalance, fairness, and interpretation, with per-axis and sub-condition reporting rather than a single aggregate score. Our analysis yields three cross-axis insights that can inspire future research. First, safety behavior is shaped by the interaction between representation design and the stressed graph factor, rather than by method family alone. Second, foundation-era methods show axis-specific strengths rather than broad safety dominance. Third, several deployment regimes remain difficult even for the best evaluated method, revealing capability gaps that require new robustness, adaptation, or training objectives beyond model selection. The benchmark, evaluation protocols, and code are available at: https://github.com/GXG-CS/GRL-Safety.

EvolveRouter: Co-Evolving Routing and Prompt for Multi-Agent Question Answering

Large language model agents often exhibit complementary strengths, making routing a promising approach for multi-agent question answering. However, existing routing methods remain limited in two important ways: they typically optimize over a fixed pool of agents without improving the agents themselves, and they often rely on rigid collaboration schemes that cannot adapt the number of participating agents to the query. We propose EvolveRouter, a trainable framework that addresses both limitations by jointly improving agent quality and collaboration structure. First, EvolveRouter couples graph-based query routing with targeted instruction refinement in a closed-loop co-evolution process, allowing router diagnostics to guide agent improvement while refined agents provide cleaner supervision for routing. Second, it introduces an adaptive inference strategy that dynamically determines the effective collaboration size for each query through router-weighted answer agreement. Together, these designs enable more capable and more efficient multi-agent reasoning. Experiments on five question answering benchmarks show that EvolveRouter consistently outperforms SOTA routing baselines in both F1 and exact match, while further analysis confirms the benefits of closed-loop refinement and adaptive collaboration.

OPBench: A Graph Benchmark to Combat the Opioid Crisis

The opioid epidemic continues to ravage communities worldwide, straining healthcare systems, disrupting families, and demanding urgent computational solutions. To combat this lethal opioid crisis, graph learning methods have emerged as a promising paradigm for modeling complex drug-related phenomena. However, a significant gap remains: there is no comprehensive benchmark for systematically evaluating these methods across real-world opioid crisis scenarios. To bridge this gap, we introduce OPBench, the first comprehensive opioid benchmark comprising five datasets across three critical application domains: opioid overdose detection from healthcare claims, illicit drug trafficking detection from digital platforms, and drug misuse prediction from dietary patterns. Specifically, OPBench incorporates diverse graph structures, including heterogeneous graphs and hypergraphs, to preserve the rich and complex relational information among drug-related data. To address data scarcity, we collaborate with domain experts and authoritative institutions to curate and annotate datasets while adhering to privacy and ethical guidelines. Furthermore, we establish a unified evaluation framework with standardized protocols, predefined data splits, and reproducible baselines to facilitate fair and systematic comparison among graph learning methods. Through extensive experiments, we analyze the strengths and limitations of existing graph learning methods, thereby providing actionable insights for future research in combating the opioid crisis. Our source code and datasets are available at https://github.com/Tianyi-Billy-Ma/OPBench.

BHyGNN+: Unsupervised Representation Learning for Heterophilic Hypergraphs

Hypergraph Neural Networks (HyGNNs) have demonstrated remarkable success in modeling higher-order relationships among entities. However, their performance often degrades on heterophilic hypergraphs, where nodes connected by the same hyperedge tend to have dissimilar semantic representations or belong to different classes. While several HyGNNs, including our prior work BHyGNN, have been proposed to address heterophily, their reliance on labeled data significantly limits their applicability in real-world scenarios where annotations are scarce or costly. To overcome this limitation, we introduce BHyGNN+, a self-supervised learning framework that extends BHyGNN for representation learning on heterophilic hypergraphs without requiring ground-truth labels. The core idea of BHyGNN+ is hypergraph duality, a structural transformation where the roles of nodes and hyperedges are interchanged. By contrasting augmented views of a hypergraph against its dual using cosine similarity, our framework captures essential structural patterns in a fully unsupervised manner. Notably, this duality-based formulation eliminates the need for negative samples, a common requirement in existing hypergraph contrastive learning methods that is often difficult to satisfy in practice. Extensive experiments on eleven benchmark datasets demonstrate that BHyGNN+ consistently outperforms state-of-the-art supervised and self-supervised baselines on both heterophilic and homophilic hypergraphs. Our results validate the effectiveness of leveraging hypergraph duality for self-supervised learning and establish a new paradigm for representation learning on challenging, unlabeled hypergraphs.