Meng Gao

Arthur Kosmala, Stephan Günnemann, Meng Gao et al.

Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce Langevin Speculative Dynamics (LSD), a distributed and model-agnostic speculative sampler for accelerating MD without adding relative error. Inspired by speculative methods in language and diffusion modeling, LSD uses a draft model to propose fast simulation steps and verifies them in parallel with a slower target model, applying a transport map from the draft to the target distribution. We extend speculative sampling to second-order Langevin dynamics, derive the achievable speedup as a function of physical parameters, show that LSD generalizes across different systems and draft-target combinations with a 3-9x speedup, and confirm theoretically and empirically that LSD samples trajectories from its target model distribution.

Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque et al. · baidu, cmu

Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space with sufficient accuracy to capture energy differences of a few kJ/mol between polymorphs. Dispersion-inclusive density functional theory (DFT) provides the required accuracy but its computational cost is impractical for a large number of putative structures. We introduce FastCSP, an open-source, high-throughput CSP workflow based on machine learning interatomic potentials (MLIPs). FastCSP combines random structure generation using Genarris 3.0 with geometry relaxation and free energy calculations powered entirely by the Universal Model for Atoms (UMA) MLIP. We benchmark FastCSP on a curated set of 28 mostly rigid molecules, demonstrating that our workflow consistently generates known experimental structures and ranks them within 5 kJ/mol per molecule of the global minimum. Our results demonstrate that universal MLIPs can be used across diverse compounds without requiring system-specific tuning. Moreover, the speed and accuracy afforded by UMA eliminate the need for classical force fields in the early stages of CSP and for final re-ranking with DFT. The open-source release of the entire FastCSP workflow significantly lowers the barrier to accessing CSP. CSP results for a single system can be obtained within hours on tens of modern GPUs, making high-throughput crystal structure prediction feasible for a broad range of scientific applications.

Yunqing Hu, Zheming Yang, Chang Zhao et al.

Multimodal large language models (MLLMs) demonstrate exceptional capabilities in semantic understanding and visual reasoning, yet they still face challenges in precise object localization and resource-constrained edge-cloud deployment. To address this, this paper proposes the AIVD framework, which achieves unified precise localization and high-quality semantic generation through the collaboration between lightweight edge detectors and cloud-based MLLMs. To enhance the cloud MLLM's robustness against edge cropped-box noise and scenario variations, we design an efficient fine-tuning strategy with visual-semantic collaborative augmentation, significantly improving classification accuracy and semantic consistency. Furthermore, to maintain high throughput and low latency across heterogeneous edge devices and dynamic network conditions, we propose a heterogeneous resource-aware dynamic scheduling algorithm. Experimental results demonstrate that AIVD substantially reduces resource consumption while improving MLLM classification performance and semantic generation quality. The proposed scheduling strategy also achieves higher throughput and lower latency across diverse scenarios.

Xiang Fu, Brandon M. Wood, Luis Barroso-Luque et al.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu et al.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

Brandon M. Wood, Misko Dzamba, Xiang Fu et al. · baidu, cmu

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao et al.

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of accompanying data in the Hamiltonian matrix H behind these datasets has so far gone unused for this purpose. Here, we provide a recipe for integrating the orbital interaction data within H towards training pipelines for atomic-level properties. We first introduce HELM ("Hamiltonian-trained Electronic-structure Learning for Molecules"), a state-of-the-art Hamiltonian prediction model which bridges the gap between Hamiltonian prediction and universal MLIPs by scaling to H of structures with 100+ atoms, high elemental diversity, and large basis sets including diffuse functions. To accompany HELM, we release a curated Hamiltonian matrix dataset, 'OMol_CSH_58k', with unprecedented elemental diversity (58 elements), molecular size (up to 150 atoms), and basis set (def2-TZVPD). Finally, we introduce 'Hamiltonian pretraining' as a method to extract meaningful descriptors of atomic environments even from a limited number atomic structures, and repurpose this shared embedding space to improve performance on energy-prediction in low-data regimes. Our results highlight the use of electronic interactions as a rich and transferable data source for representing chemical space.

Chenhong Zhou, Xiaorui Zhang, Meng Gao et al.

Stagnant weather condition is one of the major contributors to air pollution as it is favorable for the formation and accumulation of pollutants. To measure the atmosphere's ability to dilute air pollutants, Air Stagnation Index (ASI) has been introduced as an important meteorological index. Therefore, making long-lead ASI forecasts is vital to make plans in advance for air quality management. In this study, we found that autumn Niño indices derived from sea surface temperature (SST) anomalies show a negative correlation with wintertime ASI in southern China, offering prospects for a prewinter forecast. We developed an LSTM-based model to predict the future wintertime ASI. Results demonstrated that multivariate inputs (past ASI and Niño indices) achieve better forecast performance than univariate input (only past ASI). The model achieves a correlation coefficient of 0.778 between the actual and predicted ASI, exhibiting a high degree of consistency.

Fenglin Liu, Meng Gao, Tianhao Zhang et al.

Recently, image captioning has aroused great interest in both academic and industrial worlds. Most existing systems are built upon large-scale datasets consisting of image-sentence pairs, which, however, are time-consuming to construct. In addition, even for the most advanced image captioning systems, it is still difficult to realize deep image understanding. In this work, we achieve unpaired image captioning by bridging the vision and the language domains with high-level semantic information. The motivation stems from the fact that the semantic concepts with the same modality can be extracted from both images and descriptions. To further improve the quality of captions generated by the model, we propose the Semantic Relationship Explorer, which explores the relationships between semantic concepts for better understanding of the image. Extensive experiments on MSCOCO dataset show that we can generate desirable captions without paired datasets. Furthermore, the proposed approach boosts five strong baselines under the paired setting, where the most significant improvement in CIDEr score reaches 8%, demonstrating that it is effective and generalizes well to a wide range of models.

Mengqi Zhang, Shu Wu, Meng Gao et al.

The problem of session-aware recommendation aims to predict users' next click based on their current session and historical sessions. Existing session-aware recommendation methods have defects in capturing complex item transition relationships. Other than that, most of them fail to explicitly distinguish the effects of different historical sessions on the current session. To this end, we propose a novel method, named Personalized Graph Neural Networks with Attention Mechanism (A-PGNN) for brevity. A-PGNN mainly consists of two components: one is Personalized Graph Neural Network (PGNN), which is used to extract the personalized structural information in each user behavior graph, compared with the traditional Graph Neural Network (GNN) model, which considers the role of the user when the node embeddding is updated. The other is Dot-Product Attention mechanism, which draws on the Transformer net to explicitly model the effect of historical sessions on the current session. Extensive experiments conducted on two real-world data sets show that A-PGNN evidently outperforms the state-of-the-art personalized session-aware recommendation methods.