Yuming Su

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al.

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.

Jiaxi Zhuang, Yaorui Shi, Jue Hou et al.

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional machine learning models struggle with task transferability, while specialized molecular language models provide little insight into their decision-making processes. To address these limitations, we propose \textbf{MPPReasoner}, a multimodal large language model that incorporates chemical reasoning for molecular property prediction. Our approach, built upon Qwen2.5-VL-7B-Instruct, integrates molecular images with SMILES strings to enable comprehensive molecular understanding. We develop a two-stage training strategy: supervised fine-tuning (SFT) using 16,000 high-quality reasoning trajectories generated through expert knowledge and multiple teacher models, followed by Reinforcement Learning from Principle-Guided Rewards (RLPGR). RLPGR employs verifiable, rule-based rewards that systematically evaluate chemical principle application, molecular structure analysis, and logical consistency through computational verification. Extensive experiments across 8 datasets demonstrate significant performance improvements, with MPPReasoner outperforming the best baselines by 7.91\% and 4.53\% on in-distribution and out-of-distribution tasks respectively. MPPReasoner exhibits exceptional cross-task generalization and generates chemically sound reasoning paths that provide valuable insights into molecular property analysis, substantially enhancing both interpretability and practical utility for chemists. Code is available at https://anonymous.4open.science/r/MPPReasoner-12687.

Xiang Zhang, Xiaotian Li, Taoyue Wang et al.

Social interactions dominate our perceptions of the world and shape our daily behavior by attaching social meaning to acts as simple and spontaneous as gestures, facial expressions, voice, and speech. People mimic and otherwise respond to each other's postures, facial expressions, mannerisms, and other verbal and nonverbal behavior, and form appraisals or evaluations in the process. Yet, no publicly-available dataset includes multimodal recordings and self-report measures of multiple persons in social interaction. Dyadic recordings and annotation are lacking. We present a new data corpus of multimodal dyadic interaction (45 dyads, 90 persons) that includes synchronized multi-modality behavior (2D face video, 3D face geometry, thermal spectrum dynamics, voice and speech behavior, physiology (PPG, EDA, heart-rate, blood pressure, and respiration), and self-reported affect of all participants in a communicative interaction scenario. Two types of dyads are included: persons with shared past history and strangers. Annotations include social signals, agreement, disagreement, and neutral stance. With a potent emotion induction, these multimodal data will enable novel modeling of multimodal interpersonal behavior. We present extensive experiments to evaluate multimodal dyadic communication of dyads with and without interpersonal history, and their affect. This new database will make multimodal modeling of social interaction never possible before. The dataset includes 20TB of multimodal data to share with the research community.