add paper/repo/PR links column to metrics table

models/alignn/alignn.yml

@@ -40,6 +40,7 @@ targets: E
 model_params: 4_026_753 # pre-trained 'mp_e_form_alignn' and our custom MBD checkpoint have the same size
 # for other hyperparams, see alignn-config.json
 n_estimators: 1
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 # model trained from specifically for MBD
 training_set: [MP 2022]

models/alignn_ff/alignn-ff.yml

@@ -33,6 +33,7 @@ url: https://jarvis.nist.gov/jalignn
 doi: https://doi.org/10.1039/D2DD00096B
 paper: https://arxiv.org/abs/2209.05554
 pypi: https://pypi.org/project/alignn
+pr_url: https://github.com/janosh/matbench-discovery/pull/37
 
 requirements:
   ase: 3.22.0

models/bowsr/bowsr.yml

@@ -21,6 +21,7 @@ url: https://materialsvirtuallab.github.io/maml
 doi: https://doi.org/10.1016/j.mattod.2021.08.012
 paper: https://arxiv.org/abs/2104.10242
 pypi: https://pypi.org/project/maml
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   maml: 2022.9.20

models/cgcnn/cgcnn+p.yml

@@ -19,6 +19,7 @@ authors:
 repo: https://github.com/JasonGibsonUfl/Augmented_CGCNN
 doi: https://doi.org/10.1038/s41524-022-00891-8
 paper: https://arxiv.org/abs/2202.13947
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   aviary: https://github.com/CompRhys/aviary/releases/tag/v0.1.0

models/cgcnn/cgcnn.yml

@@ -15,6 +15,7 @@ authors:
 repo: https://github.com/CompRhys/aviary
 doi: https://doi.org/10.1103/PhysRevLett.120.145301
 paper: https://arxiv.org/abs/1710.10324
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   aviary: https://github.com/CompRhys/aviary/releases/tag/v0.1.0

models/chgnet/chgnet.yml

@@ -33,6 +33,7 @@ repo: https://github.com/CederGroupHub/chgnet
 doi: https://doi.org/10.48550/arXiv.2302.14231
 paper: https://arxiv.org/abs/2302.14231
 pypi: https://pypi.org/project/chgnet
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   torch: 1.11.0

models/eqV2/eqV2-m-omat-mp-salex.yml

@@ -36,6 +36,7 @@ doi: https://doi.org/10.48550/arXiv.2410.12771
 paper: https://arxiv.org/abs/2410.12771
 url: https://huggingface.co/fairchem/OMAT24
 pypi: https://pypi.org/project/fairchem-core
+pr_url: https://github.com/janosh/matbench-discovery/pull/146
 
 requirements:
   fairchem-core: 1.2.1

models/eqV2/eqV2-s-dens-mp.yml

@@ -36,6 +36,7 @@ doi: https://doi.org/10.48550/arXiv.2410.12771
 paper: https://arxiv.org/abs/2410.12771
 url: https://huggingface.co/fairchem/OMAT24
 pypi: https://pypi.org/project/fairchem-core
+pr_url: https://github.com/janosh/matbench-discovery/pull/146
 
 requirements:
   fairchem-core: 1.2.1

models/gnome/gnome.yml

@@ -24,6 +24,7 @@ authors:
 repo: https://github.com/google-deepmind/materials_discovery
 doi: https://doi.org/10.1038/s41586-023-06735-9
 paper: https://nature.com/articles/s41586-023-06735-9
+pr_url: https://github.com/janosh/matbench-discovery/pull/84
 
 requirements:
   e3nn-jax: 0.20.3

models/grace2l_r6/grace2l-r6.yml

@@ -22,7 +22,8 @@ trained_by:
 repo: https://github.com/ICAMS/grace-tensorpotential
 doi: https://doi.org/10.1103/PhysRevX.14.021036
 paper: https://journals.aps.org/prx/abstract/10.1103/PhysRevX.14.021036
-url: https://gracemaker.readthedocs.io/en/latest/gracemaker/foundation/
+url: https://gracemaker.readthedocs.io/en/latest/gracemaker/foundation
+pr_url: https://github.com/janosh/matbench-discovery/pull/160
 
 requirements:
   tensorpotential: 0.4.4

models/m3gnet/m3gnet.yml

@@ -18,6 +18,7 @@ url: https://materialsvirtuallab.github.io/m3gnet
 doi: https://doi.org/10.1038/s43588-022-00349-3
 paper: https://arxiv.org/abs/2202.02450
 pypi: https://pypi.org/project/matgl
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   m3gnet: 0.1.0

models/mace/mace-mp-0.yml

@@ -30,10 +30,12 @@ trained_by:
     affiliation: Lawrence Berkeley National Laboratory
     orcid: https://orcid.org/0000-0002-4017-7084
     github: https://github.com/chiang-yuan
+
 repo: https://github.com/ACEsuit/mace
 doi: https://doi.org/10.48550/arXiv.2401.00096
 paper: https://arxiv.org/abs/2401.00096
 pypi: https://pypi.org/project/mace-torch
+pr_url: https://github.com/janosh/matbench-discovery/pull/48
 
 requirements:
   mace-torch: 0.3.3

models/mace/mace-mpa-0.yml

@@ -31,10 +31,12 @@ trained_by:
     affiliation: University of Cambridge
     email: ilyes.batatia@ens-paris-saclay.fr
     orcid: https://orcid.org/0000-0001-6915-9851
+
 repo: https://github.com/ACEsuit/mace
 doi: https://doi.org/10.48550/arXiv.2401.00096
 paper: https://arxiv.org/abs/2401.00096
 pypi: https://pypi.org/project/mace-torch
+pr_url: https://github.com/janosh/matbench-discovery/pull/175
 
 requirements:
   mace-torch: 0.3.9

models/mattersim/mattersim-v1.yml

@@ -76,6 +76,7 @@ authors:
 repo: https://github.com/microsoft/mattersim
 doi: https://doi.org/10.48550/arXiv.2405.04967
 paper: https://arxiv.org/abs/2405.04967
+pr_url: https://github.com/janosh/matbench-discovery/pull/178
 
 requirements:
   Graphormer: v1

models/megnet/megnet.yml

@@ -26,6 +26,7 @@ url: https://materialsvirtuallab.github.io/megnet
 doi: https://doi.org/10.1021/acs.chemmater.9b01294
 paper: https://arxiv.org/abs/1812.05055
 pypi: https://pypi.org/project/megnet
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
 
 requirements:
   megnet: 1.3.2

models/orb/orb-mptrj.yml

@@ -30,6 +30,7 @@ repo: https://github.com/orbital-materials/orb-models
 url: https://orbitalmaterials.com/post/technical-blog-introducing-the-orb-ai-based-interatomic-potential
 doi: https://doi.org/10.48550/arXiv.2410.22570
 paper: https://arxiv.org/abs/2410.22570
+pr_url: https://github.com/janosh/matbench-discovery/pull/133
 
 openness: OSOD
 trained_for_benchmark: true

models/orb/orb.yml

@@ -30,6 +30,7 @@ repo: https://github.com/orbital-materials/orb-models
 url: https://orbitalmaterials.com/post/technical-blog-introducing-the-orb-ai-based-interatomic-potential
 doi: https://doi.org/10.48550/arXiv.2410.22570
 paper: https://arxiv.org/abs/2410.22570
+pr_url: https://github.com/janosh/matbench-discovery/pull/133
 
 openness: OSCD
 trained_for_benchmark: false

models/sevennet/sevennet-0.yml

@@ -29,6 +29,7 @@ url: https://github.com/MDIL-SNU/SevenNet/tree/afb56e10b6/sevenn/pretrained_pote
 doi: https://doi.org/10.1021/acs.jctc.4c00190
 paper: https://arxiv.org/abs/2402.03789
 pypi: https://pypi.org/project/sevenn
+pr_url: https://github.com/janosh/matbench-discovery/pull/112
 
 openness: OSOD
 trained_for_benchmark: false

models/sevennet/sevennet-l3i5.yml

@@ -29,6 +29,7 @@ url: https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials
 doi: https://doi.org/10.1021/acs.jctc.4c00190
 paper: https://arxiv.org/abs/2402.03789
 pypi: https://pypi.org/project/sevenn
+pr_url: https://github.com/janosh/matbench-discovery/pull/172
 
 openness: OSOD
 trained_for_benchmark: false

models/voronoi_rf/voronoi-rf.yml

@@ -18,6 +18,7 @@ repo: https://github.com/janosh/matbench-discovery
 doi: https://doi.org/10.1103/PhysRevB.96.024104
 paper: https://doi.org/10.1103/PhysRevB.96.024104
 pypi: https://pypi.org/project/scikit-learn
+pr_url: https://github.com/janosh/matbench-discovery/commit/f28cc6d
 
 requirements:
   matminer: 0.8.0

models/wrenformer/wrenformer.yml

@@ -16,9 +16,7 @@ authors:
     affiliation: University of Cambridge
     email: re344@cam.ac.uk
     orcid: https://orcid.org/0000-0001-6397-0002
-repo: https://github.com/CompRhys/aviary
-doi: https://doi.org/10.1126/sciadv.abn4117
-paper: https://arxiv.org/abs/2106.11132
+
 requirements:
   aviary: https://github.com/CompRhys/aviary/releases/tag/v0.1.0
   torch: 1.11.0
@@ -27,6 +25,11 @@ requirements:
   numpy: 1.24.0
   pandas: 1.5.1
 
+repo: https://github.com/CompRhys/aviary
+doi: https://doi.org/10.1126/sciadv.abn4117
+paper: https://arxiv.org/abs/2106.11132
+pr_url: https://github.com/janosh/matbench-discovery/pull/85
+
 openness: OSOD
 trained_for_benchmark: true
 train_task: RP2RE

site/src/app.css

@@ -129,9 +129,6 @@ table :is(td, th) {
   border: 1px solid gray;
   padding: 2pt 4pt;
 }
-table.metrics :is(td, th) {
-  padding: 2pt 4pt !important;
-}
 tbody tr:nth-child(odd) {
   background: rgba(0, 0, 0, 0.5);
 }

site/src/lib/DiscoveryMetricsTable.svelte → site/src/lib/MetricsTable.svelte

@@ -7,7 +7,7 @@
     model_is_compliant,
   } from '$lib'
   import { pretty_num } from 'elementari'
-  import type { HeatmapColumn, ModelData } from './types.ts'
+  import type { HeatmapColumn, ModelData } from './types.js'
 
   export let discovery_set: `full_test_set` | `most_stable_10k` | `unique_prototypes` =
     `unique_prototypes`
@@ -20,6 +20,10 @@
     { label: `Params`, tooltip: `Number of trainable model parameters` },
     { label: `Targets`, tooltip: `Target property used to train the model` },
     { label: `Date Added`, tooltip: `Submission date to the leaderboard` },
+    {
+      label: `Links`,
+      tooltip: `Model resources: paper, code repository and submission pull request`,
+    },
   ]
 
   let columns: HeatmapColumn[]
@@ -165,6 +169,16 @@
         Params: `<span title="${pretty_num(model.model_params, `,`)} trainable model parameters">${pretty_num(model.model_params)}</span>`,
         Targets: targets_str,
         'Date Added': `<span title="${long_date(model.date_added)}">${model.date_added}</span>`,
+        Links: [
+          model.paper &&
+            `<a href="${model.paper}" target="_blank" rel="noopener noreferrer" title="Paper">📄</a>`,
+          model.repo &&
+            `<a href="${model.repo}" target="_blank" rel="noopener noreferrer" title="Code repository">📦</a>`,
+          model.pr_url &&
+            `<a href="${model.pr_url}" target="_blank" rel="noopener noreferrer" title="Pull Request">🔗</a>`,
+        ]
+          .filter(Boolean)
+          .join(` `),
       }
     })
     .sort((row1, row2) => (row2.F1 ?? 0) - (row1.F1 ?? 0)) // Sort by F1 score descending

site/src/lib/index.ts

@@ -8,10 +8,10 @@ import type { ModelMetadata } from './model-schema'
 import type { ModelData } from './types'
 
 export { default as TRAINING_SETS } from '$data/training-sets.yml'
-export { default as DiscoveryMetricsTable } from './DiscoveryMetricsTable.svelte'
 export { default as Footer } from './Footer.svelte'
 export { default as GeoOptMetricsTable } from './GeoOptMetricsTable.svelte'
 export { default as HeatmapTable } from './HeatmapTable.svelte'
+export { default as MetricsTable } from './MetricsTable.svelte'
 export { default as AuthorBrief } from './ModelAuthor.svelte'
 export { default as ModelCard } from './ModelCard.svelte'
 export { default as Nav } from './Nav.svelte'

site/src/lib/model-schema.d.ts

@@ -31,6 +31,7 @@ export interface ModelMetadata {
   paper: string
   url?: string
   pypi?: string
+  pr_url: string
   requirements: {
     /**
      * This interface was referenced by `undefined`'s JSON-Schema definition

site/src/routes/+page.svelte

@@ -1,6 +1,6 @@
 <script lang="ts">
   import type { ModelData } from '$lib'
-  import { DiscoveryMetricsTable, model_is_compliant, MODEL_METADATA } from '$lib'
+  import { MetricsTable, model_is_compliant, MODEL_METADATA } from '$lib'
   import Readme from '$root/readme.md'
   import KappaNote from '$site/src/routes/kappa-note.md'
   import LandingPageFigs from '$site/src/routes/landing-page-figs.md'
@@ -88,7 +88,7 @@
         </Tooltip>
       {/each}
     </div>
-    <DiscoveryMetricsTable
+    <MetricsTable
       {show_non_compliant}
       {hide_cols}
       {show_energy_only}

tests/model-schema.yml

@@ -46,6 +46,7 @@ properties:
   paper: *url
   url: *url
   pypi: *url
+  pr_url: *url
   requirements:
     type: object
     patternProperties:
@@ -243,6 +244,7 @@ required:
   - model_version
   - n_estimators
   - paper
+  - pr_url
   - repo
   - requirements
   - targets