Hongyi Lin

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.