Review of computational advances in tailoring magnesium-hydrogen interactions: Atomistic simulations meet machine learning
The interaction between hydrogen and magnesium holds significant importance across
various applications such as hydrogen storage, tunable optical devices and energy …
various applications such as hydrogen storage, tunable optical devices and energy …
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry
Suzuki cross-coupling reactions are considered a valuable tool for constructing carbon–
carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter …
carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter …
Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules
We accelerate a key step in crystal structure prediction (CSP) using machine learning and
report its robustness on a wide array of pharmaceutical molecules. The speedup achieved …
report its robustness on a wide array of pharmaceutical molecules. The speedup achieved …