Bridging the complexity gap in computational heterogeneous catalysis with machine learning

T Mou, HS Pillai, S Wang, M Wan, X Han… - Nature Catalysis, 2023 - nature.com
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …

Gaussian process regression for materials and molecules

VL Deringer, AP Bartók, N Bernstein… - Chemical …, 2021 - ACS Publications
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …

Machine learning for high-entropy alloys: Progress, challenges and opportunities

X Liu, J Zhang, Z Pei - Progress in Materials Science, 2023 - Elsevier
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional
mechanical properties and the vast compositional space for new HEAs. However …

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

AF Psaros, X Meng, Z Zou, L Guo… - Journal of Computational …, 2023 - Elsevier
Neural networks (NNs) are currently changing the computational paradigm on how to
combine data with mathematical laws in physics and engineering in a profound way …

Open catalyst 2020 (OC20) dataset and community challenges

L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi… - Acs …, 2021 - ACS Publications
Catalyst discovery and optimization is key to solving many societal and energy challenges
including solar fuel synthesis, long-term energy storage, and renewable fertilizer production …

Exploring catalytic reaction networks with machine learning

JT Margraf, H Jung, C Scheurer, K Reuter - Nature Catalysis, 2023 - nature.com
Chemical reaction networks form the heart of microkinetic models, which are one of the key
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …

Evidential deep learning for guided molecular property prediction and discovery

AP Soleimany, A Amini, S Goldman, D Rus… - ACS central …, 2021 - ACS Publications
While neural networks achieve state-of-the-art performance for many molecular modeling
and structure–property prediction tasks, these models can struggle with generalization to out …

Bananas: Bayesian optimization with neural architectures for neural architecture search

C White, W Neiswanger, Y Savani - … of the AAAI conference on artificial …, 2021 - ojs.aaai.org
Over the past half-decade, many methods have been considered for neural architecture
search (NAS). Bayesian optimization (BO), which has long had success in hyperparameter …

Artificial intelligence for science in quantum, atomistic, and continuum systems

X Zhang, L Wang, J Helwig, Y Luo, C Fu, Y Xie… - arXiv preprint arXiv …, 2023 - arxiv.org
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

[HTML][HTML] Multibench: Multiscale benchmarks for multimodal representation learning

PP Liang, Y Lyu, X Fan, Z Wu, Y Cheng… - Advances in neural …, 2021 - ncbi.nlm.nih.gov
Learning multimodal representations involves integrating information from multiple
heterogeneous sources of data. It is a challenging yet crucial area with numerous real-world …