From Intent to Execution: Multimodal Chain-of-Thought Reinforcement Learning for Precise CAD Code Generation

Computer-Aided Design (CAD) plays a vital role in engineering and manufacturing, yet current CAD workflows require extensive domain expertise and manual modeling effort. Recent advances in large language models (LLMs) have made it possible to generate code from natural language, opening new opportunities for automating parametric 3D modeling. However, directly translating human design intent into executable CAD code remains highly challenging, due to the need for logical reasoning, syntactic correctness, and numerical precision. In this work, we propose CAD-RL, a multimodal Chain-of-Thought (CoT) guided reinforcement learning post training framework for CAD modeling code generation. Our method combines CoT-based Cold Start with goal-driven reinforcement learning post training using three task-specific rewards: executability reward, geometric accuracy reward, and external evaluation reward. To ensure stable policy learning under sparse and high-variance reward conditions, we introduce three targeted optimization strategies: Trust Region Stretch for improved exploration, Precision Token Loss for enhanced dimensions parameter accuracy, and Overlong Filtering to reduce noisy supervision. To support training and benchmarking, we release ExeCAD, a noval dataset comprising 16,540 real-world CAD examples with paired natural language and structured design language descriptions, executable CADQuery scripts, and rendered 3D models. Experiments demonstrate that CAD-RL achieves significant improvements in reasoning quality, output precision, and code executability over existing VLMs.

Interpretable Oracle Bone Script Decipherment through Radical and Pictographic Analysis with LVLMs

As the oldest mature writing system, Oracle Bone Script (OBS) has long posed significant challenges for archaeological decipherment due to its rarity, abstractness, and pictographic diversity. Current deep learning-based methods have made exciting progress on the OBS decipherment task, but existing approaches often ignore the intricate connections between glyphs and the semantics of OBS. This results in limited generalization and interpretability, especially when addressing zero-shot settings and undeciphered OBS. To this end, we propose an interpretable OBS decipherment method based on Large Vision-Language Models, which synergistically combines radical analysis and pictograph-semantic understanding to bridge the gap between glyphs and meanings of OBS. Specifically, we propose a progressive training strategy that guides the model from radical recognition and analysis to pictographic analysis and mutual analysis, thus enabling reasoning from glyph to meaning. We also design a Radical-Pictographic Dual Matching mechanism informed by the analysis results, significantly enhancing the model's zero-shot decipherment performance. To facilitate model training, we propose the Pictographic Decipherment OBS Dataset, which comprises 47,157 Chinese characters annotated with OBS images and pictographic analysis texts. Experimental results on public benchmarks demonstrate that our approach achieves state-of-the-art Top-10 accuracy and superior zero-shot decipherment capabilities. More importantly, our model delivers logical analysis processes, possibly providing archaeologically valuable reference results for undeciphered OBS, and thus has potential applications in digital humanities and historical research. The dataset and code will be released in https://github.com/PKXX1943/PD-OBS.

Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations

$\rm{SO}(3)$-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks whose CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of $\rm{SO}(3)$-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the $O(L^3)$ CG paths into a single path without compromising equivariance, where $L$ is the maximum angular degree. The resulting layer acts as a plug-and-play replacement for tensor products in existing networks, and the computational complexity of tensor products is reduced from $O(L^6)$ to $O(L^4)$. We evaluate TDNs on PubChemQCR, a newly curated molecular relaxation dataset containing 105 million DFT-calculated snapshots. We also use existing datasets, including OC20, and OC22. Results show that TDNs achieve competitive performance with dramatic speedup in computations.

Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

NeurIPS 2024 ML4CFD Competition: Results and Retrospective Analysis

The integration of machine learning (ML) into the physical sciences is reshaping computational paradigms, offering the potential to accelerate demanding simulations such as computational fluid dynamics (CFD). Yet, persistent challenges in accuracy, generalization, and physical consistency hinder the practical deployment of ML models in scientific domains. To address these limitations and systematically benchmark progress, we organized the ML4CFD competition, centered on surrogate modeling for aerodynamic simulations over two-dimensional airfoils. The competition attracted over 240 teams, who were provided with a curated dataset generated via OpenFOAM and evaluated through a multi-criteria framework encompassing predictive accuracy, physical fidelity, computational efficiency, and out-of-distribution generalization. This retrospective analysis reviews the competition outcomes, highlighting several approaches that outperformed baselines under our global evaluation score. Notably, the top entry exceeded the performance of the original OpenFOAM solver on aggregate metrics, illustrating the promise of ML-based surrogates to outperform traditional solvers under tailored criteria. Drawing from these results, we analyze the key design principles of top submissions, assess the robustness of our evaluation framework, and offer guidance for future scientific ML challenges.

EIFBENCH: Extremely Complex Instruction Following Benchmark for Large Language Models

With the development and widespread application of large language models (LLMs), the new paradigm of "Model as Product" is rapidly evolving, and demands higher capabilities to address complex user needs, often requiring precise workflow execution which involves the accurate understanding of multiple tasks. However, existing benchmarks focusing on single-task environments with limited constraints lack the complexity required to fully reflect real-world scenarios. To bridge this gap, we present the Extremely Complex Instruction Following Benchmark (EIFBENCH), meticulously crafted to facilitate a more realistic and robust evaluation of LLMs. EIFBENCH not only includes multi-task scenarios that enable comprehensive assessment across diverse task types concurrently, but also integrates a variety of constraints, replicating complex operational environments. Furthermore, we propose the Segment Policy Optimization (SegPO) algorithm to enhance the LLM's ability to accurately fulfill multi-task workflow. Evaluations on EIFBENCH have unveiled considerable performance discrepancies in existing LLMs when challenged with these extremely complex instructions. This finding underscores the necessity for ongoing optimization to navigate the intricate challenges posed by LLM applications.

A Two-Phase Deep Learning Framework for Adaptive Time-Stepping in High-Speed Flow Modeling

We consider the problem of modeling high-speed flows using machine learning methods. While most prior studies focus on low-speed fluid flows in which uniform time-stepping is practical, flows approaching and exceeding the speed of sound exhibit sudden changes such as shock waves. In such cases, it is essential to use adaptive time-stepping methods to allow a temporal resolution sufficient to resolve these phenomena while simultaneously balancing computational costs. Here, we propose a two-phase machine learning method, known as ShockCast, to model high-speed flows with adaptive time-stepping. In the first phase, we propose to employ a machine learning model to predict the timestep size. In the second phase, the predicted timestep is used as an input along with the current fluid fields to advance the system state by the predicted timestep. We explore several physically-motivated components for timestep prediction and introduce timestep conditioning strategies inspired by neural ODE and Mixture of Experts. As ShockCast is the first framework for learning high-speed flows, we evaluate our methods by generating two supersonic flow datasets, available at https://huggingface.co/datasets/divelab. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

CoLa: Chinese Character Decomposition with Compositional Latent Components

Humans can decompose Chinese characters into compositional components and recombine them to recognize unseen characters. This reflects two cognitive principles: Compositionality, the idea that complex concepts are built on simpler parts; and Learning-to-learn, the ability to learn strategies for decomposing and recombining components to form new concepts. These principles provide inductive biases that support efficient generalization. They are critical to Chinese character recognition (CCR) in solving the zero-shot problem, which results from the common long-tail distribution of Chinese character datasets. Existing methods have made substantial progress in modeling compositionality via predefined radical or stroke decomposition. However, they often ignore the learning-to-learn capability, limiting their ability to generalize beyond human-defined schemes. Inspired by these principles, we propose a deep latent variable model that learns Compositional Latent components of Chinese characters (CoLa) without relying on human-defined decomposition schemes. Recognition and matching can be performed by comparing compositional latent components in the latent space, enabling zero-shot character recognition. The experiments illustrate that CoLa outperforms previous methods in both character the radical zero-shot CCR. Visualization indicates that the learned components can reflect the structure of characters in an interpretable way. Moreover, despite being trained on historical documents, CoLa can analyze components of oracle bone characters, highlighting its cross-dataset generalization ability.

SAH-Drive: A Scenario-Aware Hybrid Planner for Closed-Loop Vehicle Trajectory Generation

Reliable planning is crucial for achieving autonomous driving. Rule-based planners are efficient but lack generalization, while learning-based planners excel in generalization yet have limitations in real-time performance and interpretability. In long-tail scenarios, these challenges make planning particularly difficult. To leverage the strengths of both rule-based and learning-based planners, we proposed the Scenario-Aware Hybrid Planner (SAH-Drive) for closed-loop vehicle trajectory planning. Inspired by human driving behavior, SAH-Drive combines a lightweight rule-based planner and a comprehensive learning-based planner, utilizing a dual-timescale decision neuron to determine the final trajectory. To enhance the computational efficiency and robustness of the hybrid planner, we also employed a diffusion proposal number regulator and a trajectory fusion module. The experimental results show that the proposed method significantly improves the generalization capability of the planning system, achieving state-of-the-art performance in interPlan, while maintaining computational efficiency without incurring substantial additional runtime.

Socratic-PRMBench: Benchmarking Process Reward Models with Systematic Reasoning Patterns

Process Reward Models (PRMs) are crucial in complex reasoning and problem-solving tasks (e.g., LLM agents with long-horizon decision-making) by verifying the correctness of each intermediate reasoning step. In real-world scenarios, LLMs may apply various reasoning patterns (e.g., decomposition) to solve a problem, potentially suffering from errors under various reasoning patterns. Therefore, PRMs are required to identify errors under various reasoning patterns during the reasoning process. However, existing benchmarks mainly focus on evaluating PRMs with stepwise correctness, ignoring a systematic evaluation of PRMs under various reasoning patterns. To mitigate this gap, we introduce Socratic-PRMBench, a new benchmark to evaluate PRMs systematically under six reasoning patterns, including Transformation, Decomposition, Regather, Deduction, Verification, and Integration. Socratic-PRMBench}comprises 2995 reasoning paths with flaws within the aforementioned six reasoning patterns. Through our experiments on both PRMs and LLMs prompted as critic models, we identify notable deficiencies in existing PRMs. These observations underscore the significant weakness of current PRMs in conducting evaluations on reasoning steps under various reasoning patterns. We hope Socratic-PRMBench can serve as a comprehensive testbed for systematic evaluation of PRMs under diverse reasoning patterns and pave the way for future development of PRMs.