Hongyi Lin

Zhenning Yang, Yuhan Chen, Patrick Tser Jern Kon et al.

To unleash the full potential of AI for Science, we must untether the agents from a purely digital environment. The agent's ability to control and explore in real-world labs is essential because the physical lab remains foundational to scientific discovery. While some tasks can be performed on a computer (e.g., data analysis, running simulated experiments), Eureka moments could occur at any time while operating lab instruments (e.g., when a scientist notices unexpected clues, intuition may prompt a real-time course change). Although autonomous labs are on the rise, which expose programmable APIs to control scientific instruments via software, bridging the gap between increasingly powerful AI agents and automated lab equipment requires innovation that draws insights from computer systems. We propose a new paradigm called ``Experiment-as-Code (EaC) Labs,'' where a core concept is to encode experiments as declarative configurations that can be compiled down to device-level APIs. AI agents come up with hypotheses and experiments, written as an ensemble of declarative configurations. The systems layer performs program analysis, safety checks, resource assignment, and job orchestration. Finally, programmatic experimentation occurs via actuating the device APIs. This is a general stack that is science-, lab-, and instrument-independent, representing a novel synthesis across the physical, systems, and intelligence layers to unleash the next breakthrough in AI for Science.

Shang Zhu, Bharath Ramsundar, Emil Annevelink et al.

Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable geometric deep learning (GDL) model for chemical mixtures, DiffMix, which is applied in guiding robotic experimentation and optimization towards fast-charging battery electrolytes. In particular, we extend mixture thermodynamic and transport laws by creating GDL-learnable physical coefficients. We evaluate our model with mixture thermodynamics and ion transport properties, where we show improved prediction accuracy and model robustness of DiffMix than its purely data-driven variants. Furthermore, with a robotic experimentation setup, Clio, we improve ionic conductivity of electrolytes by over 18.8% within 10 experimental steps, via differentiable optimization built on DiffMix gradients. By combining GDL, mixture physics laws, and robotic experimentation, DiffMix expands the predictive modeling methods for chemical mixtures and enables efficient optimization in large chemical spaces.

Hongyi Lin, Wenxiu Shi, Heye Huang et al.

Generating safety-critical driving scenarios is crucial for evaluating and improving autonomous driving systems, but long-tail risky situations are rarely observed in real-world data and difficult to specify through manual scenario design. Existing generative approaches typically treat risk as an after-the-fact label and struggle to maintain geometric consistency in multi-view driving scenes. We present RiskMV-DPO, a general and systematic pipeline for physically-informed, risk-controllable multi-view scenario generation. By integrating target risk levels with physically-grounded risk modeling, we autonomously synthesize diverse and high-stakes dynamic trajectories that serve as explicit geometric anchors for a diffusion-based video generator. To ensure spatial-temporal coherence and geometric fidelity, we introduce a geometry-appearance alignment module and a region-aware direct preference optimization (RA-DPO) strategy with motion-aware masking to focus learning on localized dynamic regions.Experiments on the nuScenes dataset show that RiskMV-DPO can freely generate a wide spectrum of diverse long-tail scenarios while maintaining state-of-the-art visual quality, improving 3D detection mAP from 18.17 to 30.50 and reducing FID to 15.70. Our work shifts the role of world models from passive environment prediction to proactive, risk-controllable synthesis, providing a scalable toolchain for the safety-oriented development of embodied intelligence.

Xiaoyang Chen, Xinan Dai, Yu Du et al.

To advance the mathematical proficiency of large language models (LLMs), the DeepMath team has launched an open-source initiative aimed at developing an open mathematical LLM and systematically evaluating its mathematical creativity. This paper represents the initial contribution of this initiative. While recent developments in mathematical LLMs have predominantly emphasized reasoning skills, as evidenced by benchmarks on elementary to undergraduate-level mathematical tasks, the creative capabilities of these models have received comparatively little attention, and evaluation datasets remain scarce. To address this gap, we propose an evaluation criteria for mathematical creativity and introduce DeepMath-Creative, a novel, high-quality benchmark comprising constructive problems across algebra, geometry, analysis, and other domains. We conduct a systematic evaluation of mainstream LLMs' creative problem-solving abilities using this dataset. Experimental results show that even under lenient scoring criteria -- emphasizing core solution components and disregarding minor inaccuracies, such as small logical gaps, incomplete justifications, or redundant explanations -- the best-performing model, O3 Mini, achieves merely 70% accuracy, primarily on basic undergraduate-level constructive tasks. Performance declines sharply on more complex problems, with models failing to provide substantive strategies for open problems. These findings suggest that, although current LLMs display a degree of constructive proficiency on familiar and lower-difficulty problems, such performance is likely attributable to the recombination of memorized patterns rather than authentic creative insight or novel synthesis.

Zhen Yang, Hongyi Lin, Yifan He et al.

In recent years, code intelligence has gained increasing importance in the field of automated software engineering. Meanwhile, the widespread adoption of Pretrained Language Models (PLMs) and Large Language Models (LLMs) has raised concerns regarding data contamination and its potential impact on model performance evaluation. This paper presents a systematic empirical study to investigate the fine-grained data contamination on code intelligence tasks. Our study involves diverse representative PLMs, namely RoBERTa and GPT-2, and LLMs, namely LLaMA and StarCoder, covering three major tasks: code translation, code generation, and code summarization. We categorize contamination scenarios into four types according to the code intelligence practice, namely input-only, output-only, unpaired, and paired contamination settings, and construct corresponding experimental and control groups for exploration. Experimental results show that, under the pre-training, fine-tuning, and inference paradigm adopted by PLMs, even deliberately injecting paired contamination does not lead to significant performance overestimation. But direct inference or small-scale fine-tuning uncovers the contamination effects. In contrast, LLMs with pre-training and inference paradigm are significantly affected by the paired contamination. Apart from the above, other contamination scenarios have no impact on both PLMs and LLMs. Our findings challenge the conventional belief that contamination inevitably leads to performance overestimation, providing new insights into the evaluation and deployment of code intelligence models.

Alexius Wadell, Anoushka Bhutani, Victor Azumah et al.

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to efficiently navigate chemical space. Scientific foundation models trained on large unlabeled datasets offer a path toward exploring chemical space across diverse application domains. Here we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenization scheme that comprehensively captures nuclear, electronic, and geometric information, MIST learns from a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure -- property relationships and match or exceed state-of-the-art performance across benchmarks spanning physiology, electrochemistry, and quantum chemistry. We demonstrate the ability of these models to solve real-world problems across chemical space, including multiobjective electrolyte solvent screening, olfactory perception mapping, isotope half-life prediction, stereochemical reasoning for chiral organometallic compounds, and binary and multi-component mixture property prediction. Probing MIST models using mechanistic interpretability methods reveals identifiable patterns and trends not explicitly present in the training data, suggesting that the models learn generalizable scientific concepts. We formulate hyperparameter-penalized Bayesian neural scaling laws and use them to reduce the computational cost of model development by an order of magnitude. The methods and findings presented here represent a significant step toward accelerating materials discovery, design, and optimization using foundation models and provide valuable guidance for training compute-optimal scientific foundation models.

Adarsh Dave, Jared Mitchell, Sven Burke et al.

In this work, we introduce a novel workflow that couples robotics to machine-learning for efficient optimization of a non-aqueous battery electrolyte. A custom-built automated experiment named "Clio" is coupled to Dragonfly - a Bayesian optimization-based experiment planner. Clio autonomously optimizes electrolyte conductivity over a single-salt, ternary solvent design space. Using this workflow, we identify 6 fast-charging electrolytes in 2 work-days and 42 experiments (compared with 60 days using exhaustive search of the 1000 possible candidates, or 6 days assuming only 10% of candidates are evaluated). Our method finds the highest reported conductivity electrolyte in a design space heavily explored by previous literature, converging on a high-conductivity mixture that demonstrates subtle electrolyte chemical physics.

Emil Annevelink, Rachel Kurchin, Eric Muckley et al.

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. We present an automated workflow, AutoMat, that accelerates these computational steps by introducing both automated input generation and management of simulations across scales from first principles to continuum device modeling. Furthermore, we show how to seamlessly integrate multi-fidelity predictions such as machine learning surrogates or automated robotic experiments "in-the-loop". The automated framework is implemented with design space search techniques to dramatically accelerate the overall materials discovery pipeline by implicitly learning design features that optimize device performance across several metrics. We discuss the benefits of AutoMat using examples in electrocatalysis and energy storage and highlight lessons learned.