VecMol: Vector-Field Representations for 3D Molecule Generation

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types with continuous atomic coordinates, leading to intrinsic learning difficulties such as heterogeneous modality entanglement and geometry-chemistry coherence constraints. We propose VecMol, a paradigm-shifting framework that reimagines molecular representation by modeling 3D molecules as continuous vector fields over Euclidean space, where vectors point toward nearby atoms and implicitly encode molecular structure. The vector field is parameterized by a neural field and generated using a latent diffusion model, avoiding explicit graph generation and decoupling structure learning from discrete atom instantiation. Experiments on the QM9 and GEOM-Drugs benchmarks validate the feasibility of this novel approach, suggesting vector-field-based representations as a promising new direction for 3D molecular generation.

Relational In-Context Learning via Synthetic Pre-training with Structural Prior

Relational Databases (RDBs) are the backbone of modern business, yet they lack foundation models comparable to those in text or vision. A key obstacle is that high-quality RDBs are private, scarce and structurally heterogeneous, making internet-scale pre-training infeasible. To overcome this data scarcity, We introduce $\textbf{RDB-PFN}$, the first relational foundation model trained purely via $\textbf{synthetic data}$. Inspired by Prior-Data Fitted Networks (PFNs) where synthetic data generated from Structural Causal Models (SCMs) enables reasoning on single tables, we design a $\textbf{Relational Prior Generator}$ to create an infinite stream of diverse RDBs from scratch. Pre-training on $\textbf{over 2 million}$ synthetic single-table and relational tasks, RDB-PFN learns to adapt to any new database instantly via genuine $\textbf{in-context learning}$. Experiments verify RDB-PFN achieves strong few-shot performance on 19 real-world relational prediction tasks, outperforming graph-based and single-table foundation-model baselines (given the same DFS-linearized inputs), while using a lightweight architecture and fast inference. The code is available at https://github.com/MuLabPKU/RDBPFN

TabDLM: Free-Form Tabular Data Generation via Joint Numerical-Language Diffusion

Synthetic tabular data generation has attracted growing attention due to its importance for data augmentation, foundation models, and privacy. However, real-world tabular datasets increasingly contain free-form text fields (e.g., reviews or clinical notes) alongside structured numerical and categorical attributes. Generating such heterogeneous tables with joint modeling of different modalities remains challenging. Existing approaches broadly fall into two categories: diffusion-based methods and LLM-based methods. Diffusion models can capture complex dependencies over numerical and categorical features in continuous or discrete spaces, but extending them to open-ended text is nontrivial and often leads to degraded text quality. In contrast, LLM-based generators naturally produce fluent text, yet their discrete tokenization can distort precise or wide-range numerical values, hindering accurate modeling of both numbers and language. In this work, we propose TabDLM, a unified framework for free-form tabular data generation via a joint numerical--language diffusion model built on masked diffusion language models (MDLMs). TabDLM models textual and categorical features through masked diffusion, while modeling numerical features with a continuous diffusion process through learned specialized numeric tokens embedding; bidirectional attention then captures cross-modality interactions within a single model. Extensive experiments on diverse benchmarks demonstrate the effectiveness of TabDLM compared to strong diffusion- and LLM-based baselines.

Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as equivariant denoisers and invariant priors. In this paper, we challenge this tradition through the alternative canonicalization perspective: first map each sample to an orbit representative with a canonical pose or order, train an unconstrained (non-equivariant) diffusion or flow model on the canonical slice, and finally recover the invariant distribution by sampling a random symmetry transform at generation time. Building on a formal quotient-space perspective, our work provides a comprehensive theory of canonical diffusion by proving: (i) the correctness, universality and superior expressivity of canonical generative models over invariant targets; (ii) canonicalization accelerates training by removing diffusion score complexity induced by group mixtures and reducing conditional variance in flow matching. We then show that aligned priors and optimal transport act complementarily with canonicalization and further improves training efficiency. We instantiate the framework for molecular graph generation under $S_n \times SE(3)$ symmetries. By leveraging geometric spectra-based canonicalization and mild positional encodings, canonical diffusion significantly outperforms equivariant baselines in 3D molecule generation tasks, with similar or even less computation. Moreover, with a novel architecture Canon, CanonFlow achieves state-of-the-art performance on the challenging GEOM-DRUG dataset, and the advantage remains large in few-step generation.

GREPO: A Benchmark for Graph Neural Networks on Repository-Level Bug Localization

Repository-level bug localization-the task of identifying where code must be modified to fix a bug-is a critical software engineering challenge. Standard Large Language Modles (LLMs) are often unsuitable for this task due to context window limitations that prevent them from processing entire code repositories. As a result, various retrieval methods are commonly used, including keyword matching, text similarity, and simple graph-based heuristics such as Breadth-First Search. Graph Neural Networks (GNNs) offer a promising alternative due to their ability to model complex, repository-wide dependencies; however, their application has been hindered by the lack of a dedicated benchmark. To address this gap, we introduce GREPO, the first GNN benchmark for repository-scale bug localization tasks. GREPO comprises 86 Python repositories and 47294 bug-fixing tasks, providing graph-based data structures ready for direct GNN processing. Our evaluation of various GNN architectures shows outstanding performance compared to established information retrieval baselines. This work highlights the potential of GNNs for bug localization and established GREPO as a foundation resource for future research, The code is available at https://github.com/qingpingmo/GREPO.

SHINE: A Scalable In-Context Hypernetwork for Mapping Context to LoRA in a Single Pass

We propose SHINE (Scalable Hyper In-context NEtwork), a scalable hypernetwork that can map diverse meaningful contexts into high-quality LoRA adapters for large language models (LLM). By reusing the frozen LLM's own parameters in an in-context hypernetwork design and introducing architectural innovations, SHINE overcomes key limitations of prior hypernetworks and achieves strong expressive power with a relatively small number of parameters. We introduce a pretraining and instruction fine-tuning pipeline, and train our hypernetwork to generate high quality LoRA adapters from diverse meaningful contexts in a single forward pass. It updates LLM parameters without any fine-tuning, and immediately enables complex question answering tasks related to the context without directly accessing the context, effectively transforming in-context knowledge to in-parameter knowledge in one pass. Our work achieves outstanding results on various tasks, greatly saves time, computation and memory costs compared to SFT-based LLM adaptation, and shows great potential for scaling. Our code is available at https://github.com/Yewei-Liu/SHINE

LiteToken: Removing Intermediate Merge Residues From BPE Tokenizers

Tokenization is fundamental to how language models represent and process text, yet the behavior of widely used BPE tokenizers has received far less study than model architectures and training. In this paper, we investigate intermediate merge residues in BPE vocabularies: tokens that are frequent during merge learning so that retained in the final vocabulary, but are mostly further merged and rarely emitted when tokenizing the corpus during tokenizer usage. Such low-frequency tokens not only waste vocabulary capacity but also increase vulnerability to adversarial or atypical inputs. We present a systematic empirical characterization of this phenomenon across commonly used tokenizers and introduce LiteToken, a simple method for removing residue tokens. Because the affected tokens are rarely used, pretrained models can often accommodate the modified tokenizer without additional fine-tuning. Experiments show that LiteToken reduces token fragmentation, reduces parameters, and improves robustness to noisy or misspelled inputs, while preserving overall performance.

Proof-RM: A Scalable and Generalizable Reward Model for Math Proof

While Large Language Models (LLMs) have demonstrated strong math reasoning abilities through Reinforcement Learning with *Verifiable Rewards* (RLVR), many advanced mathematical problems are proof-based, with no guaranteed way to determine the authenticity of a proof by simple answer matching. To enable automatic verification, a Reward Model (RM) capable of reliably evaluating full proof processes is required. In this work, we design a *scalable* data-construction pipeline that, with minimal human effort, leverages LLMs to generate a large quantity of high-quality "**question-proof-check**" triplet data. By systematically varying problem sources, generation methods, and model configurations, we create diverse problem-proof pairs spanning multiple difficulty levels, linguistic styles, and error types, subsequently filtered through hierarchical human review for label alignment. Utilizing these data, we train a proof-checking RM, incorporating additional process reward and token weight balance to stabilize the RL process. Our experiments validate the model's scalability and strong performance from multiple perspectives, including reward accuracy, generalization ability and test-time guidance, providing important practical recipes and tools for strengthening LLM mathematical capabilities.

Breaking the Blocks: Continuous Low-Rank Decomposed Scaling for Unified LLM Quantization and Adaptation

Current quantization methods for LLMs predominantly rely on block-wise structures to maintain efficiency, often at the cost of representational flexibility. In this work, we demonstrate that element-wise quantization can be made as efficient as block-wise scaling while providing strictly superior expressive power by modeling the scaling manifold as continuous low-rank matrices ($S = BA$). We propose Low-Rank Decomposed Scaling (LoRDS), a unified framework that rethinks quantization granularity through this low-rank decomposition. By "breaking the blocks" of spatial constraints, LoRDS establishes a seamless efficiency lifecycle: it provides high-fidelity PTQ initialization refined via iterative optimization, enables joint QAT of weights and scaling factors, and facilitates high-rank multiplicative PEFT adaptation. Unlike additive PEFT approaches such as QLoRA, LoRDS enables high-rank weight updates within a low-rank budget while incurring no additional inference overhead. Supported by highly optimized Triton kernels, LoRDS consistently outperforms state-of-the-art baselines across various model families in both quantization and downstream fine-tuning tasks. Notably, on Llama3-8B, our method achieves up to a 27.0% accuracy improvement at 3 bits over NormalFloat quantization and delivers a 1.5x inference speedup on NVIDIA RTX 4090 while enhancing PEFT performance by 9.6% on downstream tasks over 4bit QLoRA, offering a robust and integrated solution for unified compression and adaptation of LLMs.

Knowledge is Not Enough: Injecting RL Skills for Continual Adaptation

Large Language Models (LLMs) face the "knowledge cutoff" challenge, where their frozen parametric memory prevents direct internalization of new information. While Supervised Fine-Tuning (SFT) is commonly used to update model knowledge, it often updates factual content without reliably improving the model's ability to use the newly incorporated information for question answering or decision-making. Reinforcement Learning (RL) is essential for acquiring reasoning skills; however, its high computational cost makes it impractical for efficient online adaptation. We empirically observe that the parameter updates induced by SFT and RL are nearly orthogonal. Based on this observation, we propose Parametric Skill Transfer (PaST), a framework that supports modular skill transfer for efficient and effective knowledge adaptation. By extracting a domain-agnostic Skill Vector from a source domain, we can linearly inject knowledge manipulation skills into a target model after it has undergone lightweight SFT on new data. Experiments on knowledge-incorporation QA (SQuAD, LooGLE) and agentic tool-use benchmarks (ToolBench) demonstrate the effectiveness of our method. On SQuAD, PaST outperforms the state-of-the-art self-editing SFT baseline by up to 9.9 points. PaST further scales to long-context QA on LooGLE with an 8.0-point absolute accuracy gain, and improves zero-shot ToolBench success rates by +10.3 points on average with consistent gains across tool categories, indicating strong scalability and cross-domain transferability of the Skill Vector.