SPICE Models

Default Boolean Operator: Terms in a search string will be connected by the AND operator, EXAMPLE: searching genomic melanoma will produce the same results as genomic AND melanoma .
AND, OR, NOT: Combine terms in a search with the boolean operators AND (to add specificity), OR (to broaden), or NOT (to eliminate a term). Operators must be capitalized (all other search terms are not case-sensitive).
Wild Card: Add wild card symbols * (open-ended) and ? (single character) to truncate terms. EXAMPLE: searching gen* shows results for 'gene', 'genetic', 'genomic, etc. Searching gene? returns results for 'gene' or 'genes' but not for 'genome'.
Phrase Searching: Enclose search in quotation marks "keyword or search term" to search for an exact phrase. EXAMPLE: "transcription factors" returns results for records where transcription is immediately followed by the word factors .
Diacritics: Words containing diacritics translate those characters to non-diacritic form. EXAMPLE: massague returns results for Massague&#769 .
Filter by: Located on the homepage (left panel), use filters to search for records or narrow the search. From search results page, filters can be removed by clicking on the term at the top of the page.

UID: 11389

Author(s): Eastman, Peter

Description: Description from GitHub:

"This directory contains the five equivariant transformer models described in the paper

Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, and Thomas E. Markland. "SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials." https://doi.org/10.48550/arXiv.2209.10702 (2022).

They were created with TorchMD-Net 0.2.2. They might work with later versions as well, but that is not guaranteed.

To use them, first install TorchMD-Net by following the instructions at https://github.com/torchmd/torchmd-net. That involves checking out the source code, creating a conda environment using the provided environment file, and running pip to install it into the environment."

Subject(s)

Do you have or know of a dataset that should be added to the catalog? Let us know!