15 citations · 33 across the 7 of their papers we have counts for
7 papers
CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation
Yuyang Wu, Stefano Falletta, Delia McGrath +1
Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, whi…
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
TorchSim: An efficient atomistic simulation engine in PyTorch
Orion Cohen, Janosh Riebesell, Rhys Goodall +6
We introduce TorchSim, an open-source atomistic simulation engine tailored for the Machine Learned Interatomic Potential (MLIP) era. By rewriting core atomistic simulation primitiv…
Room-temperature decomposition of the ethaline deep eutectic solvent
Julia H. Yang, Amanda Whai Shin Ooi, Zachary A. H. Goodwin +5
Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here…
Addressing the Band Gap Problem with a Machine-Learned Exchange Functional
Kyle Bystrom, Stefano Falletta, Boris Kozinsky
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT…
Unified Differentiable Learning of Electric Response
Stefano Falletta, Andrea Cepellotti, Anders Johansson +4
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due…