Yihan Zhu

Gang Liu, Sobin Alosious, Subhamoy Mahajan et al.

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC) addresses this gap by releasing the first community-developed benchmark for polymer informatics, featuring a dataset with 10K polymers and 5 properties: thermal conductivity, radius of gyration, density, fractional free volume, and glass transition temperature. The challenge centers on multi-task polymer property prediction, a core step in virtual screening pipelines for materials discovery. Participants developed models under realistic constraints that include small data, label imbalance, and heterogeneous simulation sources, using techniques such as feature-based augmentation, transfer learning, self-supervised pretraining, and targeted ensemble strategies. The competition also revealed important lessons about data preparation, distribution shifts, and cross-group simulation consistency, informing best practices for future large-scale polymer datasets. The resulting models, analysis, and released data create a new foundation for molecular AI in polymer science and are expected to accelerate the development of sustainable and energy-efficient materials. Along with the competition, we release the test dataset at https://www.kaggle.com/datasets/alexliu99/neurips-open-polymer-prediction-2025-test-data. We also release the data generation pipeline at https://github.com/sobinalosious/ADEPT, which simulates more than 25 properties, including thermal conductivity, radius of gyration, and density.

Koichi Ito, Yihan Zhu, Mahmoud Abdelrahman et al.

Street view imagery (SVI) has been instrumental in many studies in the past decade to understand and characterize street features and the built environment. Researchers across a variety of domains, such as transportation, health, architecture, human perception, and infrastructure have employed different methods to analyze SVI. However, these applications and image-processing procedures have not been standardized, and solutions have been implemented in isolation, often making it difficult for others to reproduce existing work and carry out new research. Using SVI for research requires multiple technical steps: accessing APIs for scalable data collection, preprocessing images to standardize formats, implementing computer vision models for feature extraction, and conducting spatial analysis. These technical requirements create barriers for researchers in urban studies, particularly those without extensive programming experience. We developed ZenSVI, a free and open-source Python package that integrates and implements the entire process of SVI analysis, supporting a wide range of use cases. Its end-to-end pipeline includes downloading SVI from multiple platforms (e.g., Mapillary and KartaView) efficiently, analyzing metadata of SVI, applying computer vision models to extract target features, transforming SVI into different projections (e.g., fish-eye and perspective) and different formats (e.g., depth map and point cloud), visualizing analyses with maps and plots, and exporting outputs to other software tools. We demonstrated its use in Singapore through a case study of data quality assessment and clustering analysis in a streamlined manner. Our software improves the transparency, reproducibility, and scalability of research relying on SVI and supports researchers in conducting urban analyses efficiently. Its modular design facilitates extensions of the package for new use cases.

Matias Quintana, Fangqi Liu, Jussi Torkko et al.

Quantifying and assessing urban greenery is consequential for planning and development, reflecting the everlasting importance of green spaces for multiple climate and well-being dimensions of cities. Evaluation can be broadly grouped into objective (e.g., measuring the amount of greenery) and subjective (e.g., polling the perception of people) approaches, which may differ -- what people see and feel about how green a place is might not match the measurements of the actual amount of vegetation. In this work, we advance the state of the art by measuring such differences and explaining them through human, geographic, and spatial dimensions. The experiments rely on contextual information extracted from street view imagery and a comprehensive urban visual perception survey collected from 1,000 people across five countries with their extensive demographic and personality information. We analyze the discrepancies between objective measures (e.g., Green View Index (GVI)) and subjective scores (e.g., pairwise ratings), examining whether they can be explained by a variety of human and visual factors such as age group and spatial variation of greenery in the scene. The findings reveal that such discrepancies are comparable around the world and that demographics and personality do not play a significant role in perception. Further, while perceived and measured greenery correlate consistently across geographies (both where people and where imagery are from), where people live plays a significant role in explaining perceptual differences, with these two, as the top among seven, features that influences perceived greenery the most. This location influence suggests that cultural, environmental, and experiential factors substantially shape how individuals observe greenery in cities.

Ling Wang, Songnan Liu, Jianan Wang et al.

Applying Large Language Models (LLMs) to heterogeneous enterprise systems is hindered by hallucinations and failures in multi-hop, n-ary reasoning. Existing paradigms (e.g., GraphRAG, NL2SQL) lack the semantic grounding and auditable execution required for these complex environments. We introduce HEAR, an enterprise agentic reasoner built on a Stratified Hypergraph Ontology. Its base Graph Layer virtualizes provenance-aware data interfaces, while the Hyperedge Layer encodes n-ary business rules and procedural protocols. Operating an evidence-driven reasoning loop, HEAR dynamically orchestrates ontology tools for structured multi-hop analysis without requiring LLM retraining. Evaluations on supply-chain tasks, including order fulfillment blockage root cause analysis (RCA), show HEAR achieves up to 94.7% accuracy. Crucially, HEAR demonstrates adaptive efficiency: utilizing procedural hyperedges to minimize token costs, while leveraging topological exploration for rigorous correctness on complex queries. By matching proprietary model performance with open-weight backbones and automating manual diagnostics, HEAR establishes a scalable, auditable foundation for enterprise intelligence.

Yihan Zhu, Yuhan Liu, Weijiang Li et al.

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural post-training mechanism for task-specific optimization, applying it to graph generative models is hindered by the vast atom-wise action spaces and chemically invalid intermediate states. We propose \textbf{Co}ntrollable \textbf{Mole}cular Generative Foundation Models (CoMole), built with a unified motif-aware graph diffusion pipeline. By learning a motif-aware graph space, CoMole transfers pretrained structural priors into controllable generation, where RL optimizes conditional reverse policies over chemically meaningful decisions. We theoretically characterize the bottleneck of atom-level RL and justify motif-aware policy optimization. Across three heterogeneous benchmarks spanning materials and drug discovery, CoMole ranks first in controllability on all nine targets, reduces MAE by up to 48.2% relative to the strongest baselines, and maintains validity above 0.94 without rule-based correction or post-hoc filtering. We further show that CoMole transfers controllability to unseen properties by optimizing only task embeddings with the generator frozen, achieving performance competitive with strong task-specific baselines.

Gang Liu, Jie Chen, Yihan Zhu et al.

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological assays, yet labeled data for each property remain scarce. To address this limitation, we introduce demonstration-conditioned diffusion models (DemoDiff), which define task contexts using a small set of molecule-score examples instead of text descriptions. These demonstrations guide a denoising Transformer to generate molecules aligned with target properties. For scalable pretraining, we develop a new molecular tokenizer with Node Pair Encoding that represents molecules at the motif level, requiring 5.5$\times$ fewer nodes. We curate a dataset containing millions of context tasks from multiple sources covering both drugs and materials, and pretrain a 0.7-billion-parameter model on it. Across 33 design tasks in six categories, DemoDiff matches or surpasses language models 100-1000$\times$ larger and achieves an average rank of 3.63 compared to 5.25-10.20 for domain-specific approaches. These results position DemoDiff as a molecular foundation model for in-context molecular design. Our code is available at https://github.com/liugangcode/DemoDiff.

Gang Liu, Yihan Zhu, Jie Chen et al.

Large language models hold promise as scientific assistants, yet existing agents either rely solely on algorithm evolution or on deep research in isolation, both of which face critical limitations. Pure algorithm evolution, as in AlphaEvolve, depends only on the internal knowledge of LLMs and quickly plateaus in complex domains, while pure deep research proposes ideas without validation, resulting in unrealistic or unimplementable solutions. We present DeepEvolve, an agent that integrates deep research with algorithm evolution, uniting external knowledge retrieval, cross-file code editing, and systematic debugging under a feedback-driven iterative loop. Each iteration not only proposes new hypotheses but also refines, implements, and tests them, avoiding both shallow improvements and unproductive over-refinements. Across nine benchmarks in chemistry, mathematics, biology, materials, and patents, DeepEvolve consistently improves the initial algorithm, producing executable new algorithms with sustained gains. By bridging the gap between unguided evolution and research without grounding, DeepEvolve provides a reliable framework for advancing scientific algorithm discovery. Our code is available at https://github.com/liugangcode/deepevolve.

Yihan Zhu, Gang Liu, Eric Inae et al.

Small molecules are essential to drug discovery, and graph-language models hold promise for learning molecular properties and functions from text. However, existing molecule-text datasets are limited in scale and informativeness, restricting the training of generalizable multimodal models. We present MolTextNet, a dataset of 2.5 million high-quality molecule-text pairs designed to overcome these limitations. To construct it, we propose a synthetic text generation pipeline that integrates structural features, computed properties, bioactivity data, and synthetic complexity. Using GPT-4o-mini, we create structured descriptions for 2.5 million molecules from ChEMBL35, with text over 10 times longer than prior datasets. MolTextNet supports diverse downstream tasks, including property prediction and structure retrieval. Pretraining CLIP-style models with Graph Neural Networks and ModernBERT on MolTextNet yields improved performance, highlighting its potential for advancing foundational multimodal modeling in molecular science. Our dataset is available at https://huggingface.co/datasets/liuganghuggingface/moltextnet.

Yuan Cao, Feixiang Liu, Xinyue Wang et al.

Personality detection aims to measure an individual's corresponding personality traits through their social media posts. The advancements in Large Language Models (LLMs) offer novel perspectives for personality detection tasks. Existing approaches enhance personality trait analysis by leveraging LLMs to extract semantic information from textual posts as prompts, followed by training classifiers for categorization. However, accurately classifying personality traits remains challenging due to the inherent complexity of human personality and subtle inter-trait distinctions. Moreover, prompt-based methods often exhibit excessive dependency on expert-crafted knowledge without autonomous pattern-learning capacity. To address these limitations, we view personality detection as a ranking task rather than a classification and propose a corresponding reinforcement learning training paradigm. First, we employ supervised fine-tuning (SFT) to establish personality trait ranking capabilities while enforcing standardized output formats, creating a robust initialization. Subsequently, we introduce Group Relative Policy Optimization (GRPO) with a specialized ranking-based reward function. Unlike verification tasks with definitive solutions, personality assessment involves subjective interpretations and blurred boundaries between trait categories. Our reward function explicitly addresses this challenge by training LLMs to learn optimal answer rankings. Comprehensive experiments have demonstrated that our method achieves state-of-the-art performance across multiple personality detection benchmarks.

Yihan Zhu, Mengying Ge

Virtual Try-Off (VTOFF) is a challenging multimodal image generation task that aims to synthesize high-fidelity flat-lay garments under complex geometric deformation and rich high-frequency textures. Existing methods often rely on lightweight modules for fast feature extraction, which struggles to preserve structured patterns and fine-grained details, leading to texture attenuation during generation.To address these issues, we propose AlignVTOFF, a novel parallel U-Net framework built upon a Reference U-Net and Texture-Spatial Feature Alignment (TSFA). The Reference U-Net performs multi-scale feature extraction and enhances geometric fidelity, enabling robust modeling of deformation while retaining complex structured patterns. TSFA then injects the reference garment features into a frozen denoising U-Net via a hybrid attention design, consisting of a trainable cross-attention module and a frozen self-attention module. This design explicitly aligns texture and spatial cues and alleviates the loss of high-frequency information during the denoising process.Extensive experiments across multiple settings demonstrate that AlignVTOFF consistently outperforms state-of-the-art methods, producing flat-lay garment results with improved structural realism and high-frequency detail fidelity.

Matias Quintana, Youlong Gu, Xiucheng Liang et al.

Understanding people's preferences is crucial for urban planning, yet current approaches often combine responses from multi-cultural populations, obscuring demographic differences and risking amplifying biases. We conducted a largescale urban visual perception survey of streetscapes worldwide using street view imagery, examining how demographics -- including gender, age, income, education, race and ethnicity, and personality traits -- shape perceptions among 1,000 participants with balanced demographics from five countries and 45 nationalities. This dataset, Street Perception Evaluation Considering Socioeconomics (SPECS), reveals demographic- and personality-based differences across six traditional indicators -- safe, lively, wealthy, beautiful, boring, depressing -- and four new ones -- live nearby, walk, cycle, green. Location-based sentiments further shape these preferences. Machine learning models trained on existing global datasets tend to overestimate positive indicators and underestimate negative ones compared to human responses, underscoring the need for local context. Our study aspires to rectify the myopic treatment of street perception, which rarely considers demographics or personality traits.

Yihan Zhu, Gang Liu, Eric Inae et al.

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition-invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.