Add files using upload-large-folder tool
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- .gitattributes +75 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/logs/inference/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S003/logs/inference/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S003/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S004/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S004/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/logs/inference/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S010/logs/inference/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S010/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/logs/inference/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/logs/score/verifier.log +1 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/report.json +438 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/reward.json +131 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/index.json +0 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/logs/sessions/2026/10/23/rollout-2026-10-23T02-46-01-01a166a6-abe0-71b1-9752-eeb1eb2f7398.jsonl +3 -0
- tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/submissions/S006/encoder.json +5 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-000.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-001.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-002.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-003.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-004.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-005.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-006.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-007.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-000.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-001.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-002.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-003.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-004.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-005.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-006.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-007.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-000.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-001.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-002.json +3 -0
- tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-003.json +3 -0
.gitattributes
CHANGED
|
@@ -2023,3 +2023,78 @@ shared/package-files/49/49e83b6053d2d49342baaf1ad30d3a9e0fa103432fc3ba5412aa1434
|
|
| 2023 |
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/index.json filter=lfs diff=lfs merge=lfs -text
|
| 2024 |
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/logs/trajectory.jsonl filter=lfs diff=lfs merge=lfs -text
|
| 2025 |
tasks/timeseries-forecasting/timeseries-forecasting-astra-xhigh-1h100-48h-20261022a/logs/trajectory.jsonl filter=lfs diff=lfs merge=lfs -text
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 2023 |
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/index.json filter=lfs diff=lfs merge=lfs -text
|
| 2024 |
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/logs/trajectory.jsonl filter=lfs diff=lfs merge=lfs -text
|
| 2025 |
tasks/timeseries-forecasting/timeseries-forecasting-astra-xhigh-1h100-48h-20261022a/logs/trajectory.jsonl filter=lfs diff=lfs merge=lfs -text
|
| 2026 |
+
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/logs/sessions/2026/10/23/rollout-2026-10-23T02-46-01-01a166a6-abe0-71b1-9752-eeb1eb2f7398.jsonl filter=lfs diff=lfs merge=lfs -text
|
| 2027 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2028 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2029 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2030 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2031 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2032 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2033 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2034 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S008/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2035 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2036 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2037 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2038 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2039 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2040 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2041 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2042 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2043 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2044 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2045 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2046 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2047 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2048 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2049 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2050 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S009/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2051 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2052 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2053 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2054 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2055 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2056 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2057 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2058 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2059 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2060 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2061 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2062 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2063 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2064 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2065 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2066 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S006/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2067 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2068 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2069 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2070 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2071 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2072 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2073 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2074 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2075 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2076 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2077 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2078 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2079 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2080 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2081 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2082 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S004/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2083 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2084 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2085 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2086 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2087 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2088 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2089 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2090 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S005/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2091 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-004.json filter=lfs diff=lfs merge=lfs -text
|
| 2092 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-001.json filter=lfs diff=lfs merge=lfs -text
|
| 2093 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-007.json filter=lfs diff=lfs merge=lfs -text
|
| 2094 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-000.json filter=lfs diff=lfs merge=lfs -text
|
| 2095 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-002.json filter=lfs diff=lfs merge=lfs -text
|
| 2096 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-005.json filter=lfs diff=lfs merge=lfs -text
|
| 2097 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/logs/trajectory.jsonl filter=lfs diff=lfs merge=lfs -text
|
| 2098 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-003.json filter=lfs diff=lfs merge=lfs -text
|
| 2099 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S007/replay/spectra/case-006.json filter=lfs diff=lfs merge=lfs -text
|
| 2100 |
+
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/logs/sessions/2026/10/24/rollout-2026-10-24T21-46-49-01a16fe1-753b-7541-8371-0daf41ab98a0.jsonl filter=lfs diff=lfs merge=lfs -text
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/logs/inference/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
fine-tunes and sealing took 15.7 min; waiting for the grader
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.43617580227724934, "compas1d_ma_rae": 0.9117029280709564, "expansionrx_ma_rae": 1.0712069257208288, "asap_ma_rae": 1.3216491625281772}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S001/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.43617580227724934,
|
| 4 |
+
"qm9_mean_spearman": 0.7569496414675415,
|
| 5 |
+
"compas1d_ma_rae": 0.9117029280709564,
|
| 6 |
+
"compas1d_mean_spearman": 0.25946280999311044,
|
| 7 |
+
"expansionrx_ma_rae": 1.0712069257208288,
|
| 8 |
+
"expansionrx_mean_spearman": 0.11021497070501299,
|
| 9 |
+
"asap_ma_rae": 1.3216491625281772,
|
| 10 |
+
"asap_mean_spearman": 0.18735888554493627
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.031460551204370586,
|
| 15 |
+
"rae": 1.0793471406130326,
|
| 16 |
+
"r2": -0.13714757698386837,
|
| 17 |
+
"spearman": 0.0,
|
| 18 |
+
"kendall": 0.0,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 1.4382298144032863,
|
| 23 |
+
"rae": 0.2694694014923808,
|
| 24 |
+
"r2": 0.9002137974313563,
|
| 25 |
+
"spearman": 0.9477081514805884,
|
| 26 |
+
"kendall": 0.8242724195607098,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.5076178557836722,
|
| 31 |
+
"rae": 0.23998254041262948,
|
| 32 |
+
"r2": 0.9282035211902653,
|
| 33 |
+
"spearman": 0.9633549872770778,
|
| 34 |
+
"kendall": 0.8490494583760366,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.8624877422747367,
|
| 39 |
+
"rae": 0.6754289178114469,
|
| 40 |
+
"r2": 0.36233943222534115,
|
| 41 |
+
"spearman": 0.6904614061151867,
|
| 42 |
+
"kendall": 0.5010895173988749,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 17.65358226875168,
|
| 47 |
+
"rae": 0.1494208093004624,
|
| 48 |
+
"r2": 0.9667340194359327,
|
| 49 |
+
"spearman": 0.9791729531601663,
|
| 50 |
+
"kendall": 0.9098025343373991,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.004342632585553269,
|
| 55 |
+
"rae": 0.20340600403354397,
|
| 56 |
+
"r2": 0.9397173547188411,
|
| 57 |
+
"spearman": 0.9610003507722298,
|
| 58 |
+
"kendall": 0.8457673670608977,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.12538875097223715,
|
| 63 |
+
"rae": 0.7672064213619454,
|
| 64 |
+
"r2": 0.41253084223375014,
|
| 65 |
+
"spearman": 0.6080583791356737,
|
| 66 |
+
"kendall": 0.43704926115190834,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.12502298433874715,
|
| 71 |
+
"rae": 0.8452392498414383,
|
| 72 |
+
"r2": 0.3618014315649831,
|
| 73 |
+
"spearman": 0.42979286083676804,
|
| 74 |
+
"kendall": 0.30909048838604886,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.36967611658932714,
|
| 79 |
+
"rae": 1.04065663307627,
|
| 80 |
+
"r2": -0.0018988865235847197,
|
| 81 |
+
"spearman": 0.0,
|
| 82 |
+
"kendall": 0.0,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.0823594157845127,
|
| 87 |
+
"rae": 0.9937094080041721,
|
| 88 |
+
"r2": -0.05025207732631287,
|
| 89 |
+
"spearman": 0.0,
|
| 90 |
+
"kendall": 0.0,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.8150718987785334,
|
| 95 |
+
"rae": 1.0040645134028767,
|
| 96 |
+
"r2": -0.0024486963709324794,
|
| 97 |
+
"spearman": 0.06449137579995287,
|
| 98 |
+
"kendall": 0.05327729610932751,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.5632680747546098,
|
| 103 |
+
"rae": 0.9803774713288496,
|
| 104 |
+
"r2": -0.002051957511927105,
|
| 105 |
+
"spearman": 0.0,
|
| 106 |
+
"kendall": 0.0,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.39162257406480416,
|
| 111 |
+
"rae": 1.0653746242360231,
|
| 112 |
+
"r2": -0.1310307416195844,
|
| 113 |
+
"spearman": 0.0,
|
| 114 |
+
"kendall": 0.0,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.4244715576292351,
|
| 119 |
+
"rae": 1.002642730596974,
|
| 120 |
+
"r2": -0.01450057279174266,
|
| 121 |
+
"spearman": 0.0,
|
| 122 |
+
"kendall": 0.0,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.447744421305829,
|
| 127 |
+
"rae": 1.2508772467359255,
|
| 128 |
+
"r2": -0.6827471087855492,
|
| 129 |
+
"spearman": 0.0,
|
| 130 |
+
"kendall": 0.0,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.517485516659029,
|
| 135 |
+
"rae": 1.0992425766461504,
|
| 136 |
+
"r2": -0.6587544559824163,
|
| 137 |
+
"spearman": 0.0,
|
| 138 |
+
"kendall": 0.0,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.33917614227618,
|
| 143 |
+
"rae": 1.0565786472718948,
|
| 144 |
+
"r2": -0.07235765231547164,
|
| 145 |
+
"spearman": 0.13852862909538974,
|
| 146 |
+
"kendall": 0.11022812651160054,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.355985016230667,
|
| 151 |
+
"rae": 1.0126049685900387,
|
| 152 |
+
"r2": -0.04857575920663981,
|
| 153 |
+
"spearman": 0.17469202591624874,
|
| 154 |
+
"kendall": 0.1415205157788797,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.44272951765224217,
|
| 159 |
+
"rae": 1.1690995526787247,
|
| 160 |
+
"r2": -0.3588756275197842,
|
| 161 |
+
"spearman": 0.6142227055335255,
|
| 162 |
+
"kendall": 0.4315009625929443,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.5226424178002005,
|
| 167 |
+
"rae": 1.0445478959125163,
|
| 168 |
+
"r2": -0.1445428686935808,
|
| 169 |
+
"spearman": 0.10196233401169734,
|
| 170 |
+
"kendall": 0.0798958210344005,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.41924832691622355,
|
| 175 |
+
"rae": 2.2292597470026183,
|
| 176 |
+
"r2": -1.0028416706613301,
|
| 177 |
+
"spearman": 0.06837733507860821,
|
| 178 |
+
"kendall": 0.05297942052121686,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.763346548217834,
|
| 183 |
+
"rae": 1.0566748738567593,
|
| 184 |
+
"r2": -0.07561189588043615,
|
| 185 |
+
"spearman": 0.07213388134078015,
|
| 186 |
+
"kendall": 0.06427671257534519,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.5751541266877147,
|
| 191 |
+
"rae": 1.2015843036679585,
|
| 192 |
+
"r2": -0.5527862739593241,
|
| 193 |
+
"spearman": 0.7443054065100743,
|
| 194 |
+
"kendall": 0.5940760729861716,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.599476393665195,
|
| 199 |
+
"rae": 1.076178992201034,
|
| 200 |
+
"r2": -0.12489447876241133,
|
| 201 |
+
"spearman": -0.04998452921647864,
|
| 202 |
+
"kendall": -0.0158660122169541,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_84M",
|
| 242 |
+
"user_dir": null,
|
| 243 |
+
"encoder_parameters": 83425520,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 6,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-df368752-5375-f126-a040-434a3c429bbc",
|
| 256 |
+
"GPU-b1082a9e-dd50-a27f-0f69-d0497d896e02",
|
| 257 |
+
"GPU-a4d8ded2-bc02-ab1c-50a7-5cf8ff28f551",
|
| 258 |
+
"GPU-4d896c3d-cfee-e7f1-a9d1-7091b353b12b",
|
| 259 |
+
"GPU-f677ecb2-5b16-4672-1eee-ad0b6dce5b00",
|
| 260 |
+
"GPU-1fe5f8af-4952-9f86-9e33-d371eb86bb0e",
|
| 261 |
+
"GPU-1a8d0446-d6d0-daac-172d-47c4118cf42b",
|
| 262 |
+
"GPU-caf88ac3-b457-6615-e0e3-b6ed3baba2c0"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 15.56,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-a4d8ded2-bc02-ab1c-50a7-5cf8ff28f551",
|
| 272 |
+
"minutes": 1.75
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-4d896c3d-cfee-e7f1-a9d1-7091b353b12b",
|
| 279 |
+
"minutes": 2.06
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-f677ecb2-5b16-4672-1eee-ad0b6dce5b00",
|
| 286 |
+
"minutes": 2.19
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-1fe5f8af-4952-9f86-9e33-d371eb86bb0e",
|
| 293 |
+
"minutes": 2.21
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-caf88ac3-b457-6615-e0e3-b6ed3baba2c0",
|
| 300 |
+
"minutes": 2.36
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-1a8d0446-d6d0-daac-172d-47c4118cf42b",
|
| 307 |
+
"minutes": 2.81
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-b1082a9e-dd50-a27f-0f69-d0497d896e02",
|
| 314 |
+
"minutes": 3.96
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-df368752-5375-f126-a040-434a3c429bbc",
|
| 321 |
+
"minutes": 4.92
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_efflux": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-caf88ac3-b457-6615-e0e3-b6ed3baba2c0",
|
| 328 |
+
"minutes": 6.98
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-1a8d0446-d6d0-daac-172d-47c4118cf42b",
|
| 335 |
+
"minutes": 7.16
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-f677ecb2-5b16-4672-1eee-ad0b6dce5b00",
|
| 342 |
+
"minutes": 7.71
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-1fe5f8af-4952-9f86-9e33-d371eb86bb0e",
|
| 349 |
+
"minutes": 9.17
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-a4d8ded2-bc02-ab1c-50a7-5cf8ff28f551",
|
| 356 |
+
"minutes": 10.07
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-4d896c3d-cfee-e7f1-a9d1-7091b353b12b",
|
| 363 |
+
"minutes": 10.38
|
| 364 |
+
},
|
| 365 |
+
"qm9dft_v2_r2": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-f677ecb2-5b16-4672-1eee-ad0b6dce5b00",
|
| 370 |
+
"minutes": 10.49
|
| 371 |
+
},
|
| 372 |
+
"qm9dft_v2_zpve": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-1fe5f8af-4952-9f86-9e33-d371eb86bb0e",
|
| 377 |
+
"minutes": 10.84
|
| 378 |
+
},
|
| 379 |
+
"qm9dft_v2_cv": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-a4d8ded2-bc02-ab1c-50a7-5cf8ff28f551",
|
| 384 |
+
"minutes": 10.97
|
| 385 |
+
},
|
| 386 |
+
"qm9dft_v2_mu": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-4d896c3d-cfee-e7f1-a9d1-7091b353b12b",
|
| 391 |
+
"minutes": 11.1
|
| 392 |
+
},
|
| 393 |
+
"qm9dft_v2_alpha": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-b1082a9e-dd50-a27f-0f69-d0497d896e02",
|
| 398 |
+
"minutes": 12.12
|
| 399 |
+
},
|
| 400 |
+
"qm9dft_v2": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-df368752-5375-f126-a040-434a3c429bbc",
|
| 405 |
+
"minutes": 12.47
|
| 406 |
+
},
|
| 407 |
+
"compas1d_aip": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-caf88ac3-b457-6615-e0e3-b6ed3baba2c0",
|
| 412 |
+
"minutes": 13.76
|
| 413 |
+
},
|
| 414 |
+
"compas1d_aea": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-1a8d0446-d6d0-daac-172d-47c4118cf42b",
|
| 419 |
+
"minutes": 13.89
|
| 420 |
+
},
|
| 421 |
+
"compas1d_dipmom": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-b1082a9e-dd50-a27f-0f69-d0497d896e02",
|
| 426 |
+
"minutes": 15.2
|
| 427 |
+
},
|
| 428 |
+
"compas1d_disp": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-df368752-5375-f126-a040-434a3c429bbc",
|
| 433 |
+
"minutes": 15.53
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S003/logs/inference/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
fine-tunes and sealing took 15.5 min; waiting for the grader
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S003/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.23459037448721873, "compas1d_ma_rae": 0.1983224806320354, "expansionrx_ma_rae": 0.7869536139892782, "asap_ma_rae": 0.8827297476999233}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S004/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.24234720930610695,
|
| 4 |
+
"qm9_mean_spearman": 0.9460901565360537,
|
| 5 |
+
"compas1d_ma_rae": 0.20245247886100892,
|
| 6 |
+
"compas1d_mean_spearman": 0.9603061372770783,
|
| 7 |
+
"expansionrx_ma_rae": 0.8215837333118553,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6092899220158271,
|
| 9 |
+
"asap_ma_rae": 0.7822712725159473,
|
| 10 |
+
"asap_mean_spearman": 0.5046042955547596
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.009921514411601913,
|
| 15 |
+
"rae": 0.3555956985168396,
|
| 16 |
+
"r2": 0.8226729063001098,
|
| 17 |
+
"spearman": 0.9076606544442932,
|
| 18 |
+
"kendall": 0.7626811066970048,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.9839028998212709,
|
| 23 |
+
"rae": 0.18434586940575798,
|
| 24 |
+
"r2": 0.9437956144680564,
|
| 25 |
+
"spearman": 0.9750610999929168,
|
| 26 |
+
"kendall": 0.8849969133399809,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.406146436471691,
|
| 31 |
+
"rae": 0.19201068775159533,
|
| 32 |
+
"r2": 0.9492208779003987,
|
| 33 |
+
"spearman": 0.9775647007429604,
|
| 34 |
+
"kendall": 0.8874428345409691,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.5926984725733462,
|
| 39 |
+
"rae": 0.46415232158881287,
|
| 40 |
+
"r2": 0.6739328638634204,
|
| 41 |
+
"spearman": 0.8550744162405821,
|
| 42 |
+
"kendall": 0.6746090362781251,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 14.1722625218319,
|
| 47 |
+
"rae": 0.11995474365444338,
|
| 48 |
+
"r2": 0.9765661785435463,
|
| 49 |
+
"spearman": 0.9850587665388157,
|
| 50 |
+
"kendall": 0.9248991752023421,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.0029467529250883006,
|
| 55 |
+
"rae": 0.13802393491919235,
|
| 56 |
+
"r2": 0.9683539012337781,
|
| 57 |
+
"spearman": 0.9761213012567538,
|
| 58 |
+
"kendall": 0.8874942421373021,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.023479205665998704,
|
| 63 |
+
"rae": 0.1436603939010478,
|
| 64 |
+
"r2": 0.8729311713411343,
|
| 65 |
+
"spearman": 0.9811705551609322,
|
| 66 |
+
"kendall": 0.9192896368488134,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.023447179524361976,
|
| 71 |
+
"rae": 0.1585186638832065,
|
| 72 |
+
"r2": 0.8349875104067166,
|
| 73 |
+
"spearman": 0.9896937723853527,
|
| 74 |
+
"kendall": 0.9222019057171505,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.022525040866905724,
|
| 79 |
+
"rae": 0.06340910904585134,
|
| 80 |
+
"r2": 0.9754098471990285,
|
| 81 |
+
"spearman": 0.997921773977026,
|
| 82 |
+
"kendall": 0.9736680606925666,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.03681744723349176,
|
| 87 |
+
"rae": 0.44422174861393,
|
| 88 |
+
"r2": 0.7734316877637597,
|
| 89 |
+
"spearman": 0.8724384475850023,
|
| 90 |
+
"kendall": 0.7014033559524205,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.40305953863386074,
|
| 95 |
+
"rae": 0.4965178901852406,
|
| 96 |
+
"r2": 0.6928661733749844,
|
| 97 |
+
"spearman": 0.858324752367158,
|
| 98 |
+
"kendall": 0.6932387970230467,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.3736100084491702,
|
| 103 |
+
"rae": 0.650274446152693,
|
| 104 |
+
"r2": 0.44702714863851023,
|
| 105 |
+
"spearman": 0.5482148166066824,
|
| 106 |
+
"kendall": 0.38170428397306416,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.35641749843385917,
|
| 111 |
+
"rae": 0.9696023253304132,
|
| 112 |
+
"r2": 0.05633962141373039,
|
| 113 |
+
"spearman": 0.6005967289693723,
|
| 114 |
+
"kendall": 0.42894152665643076,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.4091450069841719,
|
| 119 |
+
"rae": 0.9664399407675982,
|
| 120 |
+
"r2": 0.04429746661543865,
|
| 121 |
+
"spearman": 0.4854192019853825,
|
| 122 |
+
"kendall": 0.3373331174044316,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.4894040887948692,
|
| 127 |
+
"rae": 1.3672631304877423,
|
| 128 |
+
"r2": -1.0182151729732212,
|
| 129 |
+
"spearman": 0.2665056254806761,
|
| 130 |
+
"kendall": 0.17274013073953687,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.4569088066174927,
|
| 135 |
+
"rae": 0.9705655476527377,
|
| 136 |
+
"r2": -0.2894452535362262,
|
| 137 |
+
"spearman": 0.5478857713780833,
|
| 138 |
+
"kendall": 0.3837870221618262,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.21703418219816661,
|
| 143 |
+
"rae": 0.6760902494491438,
|
| 144 |
+
"r2": 0.4906887192551077,
|
| 145 |
+
"spearman": 0.7012541088949429,
|
| 146 |
+
"kendall": 0.5083570740918915,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.22814787571871703,
|
| 151 |
+
"rae": 0.6489702150169699,
|
| 152 |
+
"r2": 0.4751099702026086,
|
| 153 |
+
"spearman": 0.7566034326691942,
|
| 154 |
+
"kendall": 0.5600682665235046,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.2455935502882858,
|
| 159 |
+
"rae": 0.6485298547641591,
|
| 160 |
+
"r2": 0.2859118357501941,
|
| 161 |
+
"spearman": 0.7188048597909527,
|
| 162 |
+
"kendall": 0.5532994704023525,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.449562929723716,
|
| 167 |
+
"rae": 0.8984919637783633,
|
| 168 |
+
"r2": 0.1813664373412518,
|
| 169 |
+
"spearman": 0.4444420735761922,
|
| 170 |
+
"kendall": 0.3005510741460296,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.16238259583904993,
|
| 175 |
+
"rae": 0.8634333431463502,
|
| 176 |
+
"r2": -0.15978654932470904,
|
| 177 |
+
"spearman": 0.24045118112458289,
|
| 178 |
+
"kendall": 0.15550666033120464,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.5554127419818059,
|
| 183 |
+
"rae": 0.7688391208976585,
|
| 184 |
+
"r2": 0.37093419546586537,
|
| 185 |
+
"spearman": 0.6242258844552083,
|
| 186 |
+
"kendall": 0.45777603633276287,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.20130748364440895,
|
| 191 |
+
"rae": 0.420561900426651,
|
| 192 |
+
"r2": 0.7146057760467136,
|
| 193 |
+
"spearman": 0.8657946002601978,
|
| 194 |
+
"kendall": 0.6658985254568308,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.5347766003253681,
|
| 199 |
+
"rae": 0.9600300343307141,
|
| 200 |
+
"r2": 0.05500521071850417,
|
| 201 |
+
"spearman": 0.3481077383576171,
|
| 202 |
+
"kendall": 0.2400672981669081,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_factored_84M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 83425520,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 6,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-25efdf12-acc5-f274-cf54-acab40a00de5",
|
| 256 |
+
"GPU-342c41cf-0ced-2e4e-3db2-e8b0196a502c",
|
| 257 |
+
"GPU-9c33deba-bf04-b638-3f0f-c958554e3c08",
|
| 258 |
+
"GPU-6daea236-ebe2-f103-d030-5b87e9920e48",
|
| 259 |
+
"GPU-31146e8c-79b8-589e-175d-aed6d7bc0ca5",
|
| 260 |
+
"GPU-dbb4836f-b01e-a88a-2bc4-b8916d56695b",
|
| 261 |
+
"GPU-f9e7ac94-80c4-5a57-815d-f76f05a015aa",
|
| 262 |
+
"GPU-1e5b34f9-809a-163f-d81a-e7f69c4d59eb"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 12.24,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-9c33deba-bf04-b638-3f0f-c958554e3c08",
|
| 272 |
+
"minutes": 1.59
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-6daea236-ebe2-f103-d030-5b87e9920e48",
|
| 279 |
+
"minutes": 1.76
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-31146e8c-79b8-589e-175d-aed6d7bc0ca5",
|
| 286 |
+
"minutes": 1.84
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-dbb4836f-b01e-a88a-2bc4-b8916d56695b",
|
| 293 |
+
"minutes": 1.92
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-1e5b34f9-809a-163f-d81a-e7f69c4d59eb",
|
| 300 |
+
"minutes": 1.97
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-f9e7ac94-80c4-5a57-815d-f76f05a015aa",
|
| 307 |
+
"minutes": 2.24
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-342c41cf-0ced-2e4e-3db2-e8b0196a502c",
|
| 314 |
+
"minutes": 3.35
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-25efdf12-acc5-f274-cf54-acab40a00de5",
|
| 321 |
+
"minutes": 4.04
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_efflux": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-1e5b34f9-809a-163f-d81a-e7f69c4d59eb",
|
| 328 |
+
"minutes": 5.49
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-f9e7ac94-80c4-5a57-815d-f76f05a015aa",
|
| 335 |
+
"minutes": 5.55
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-31146e8c-79b8-589e-175d-aed6d7bc0ca5",
|
| 342 |
+
"minutes": 6.35
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-dbb4836f-b01e-a88a-2bc4-b8916d56695b",
|
| 349 |
+
"minutes": 7.44
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-9c33deba-bf04-b638-3f0f-c958554e3c08",
|
| 356 |
+
"minutes": 8.37
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-6daea236-ebe2-f103-d030-5b87e9920e48",
|
| 363 |
+
"minutes": 8.44
|
| 364 |
+
},
|
| 365 |
+
"qm9dft_v2_r2": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-31146e8c-79b8-589e-175d-aed6d7bc0ca5",
|
| 370 |
+
"minutes": 10.04
|
| 371 |
+
},
|
| 372 |
+
"qm9dft_v2_cv": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-9c33deba-bf04-b638-3f0f-c958554e3c08",
|
| 377 |
+
"minutes": 10.13
|
| 378 |
+
},
|
| 379 |
+
"qm9dft_v2_zpve": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-dbb4836f-b01e-a88a-2bc4-b8916d56695b",
|
| 384 |
+
"minutes": 10.28
|
| 385 |
+
},
|
| 386 |
+
"qm9dft_v2_mu": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-6daea236-ebe2-f103-d030-5b87e9920e48",
|
| 391 |
+
"minutes": 10.32
|
| 392 |
+
},
|
| 393 |
+
"compas1d_aea": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-f9e7ac94-80c4-5a57-815d-f76f05a015aa",
|
| 398 |
+
"minutes": 10.69
|
| 399 |
+
},
|
| 400 |
+
"compas1d_aip": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-1e5b34f9-809a-163f-d81a-e7f69c4d59eb",
|
| 405 |
+
"minutes": 10.75
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_alpha": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-342c41cf-0ced-2e4e-3db2-e8b0196a502c",
|
| 412 |
+
"minutes": 11.91
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-25efdf12-acc5-f274-cf54-acab40a00de5",
|
| 419 |
+
"minutes": 12.14
|
| 420 |
+
},
|
| 421 |
+
"compas1d_dipmom": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-342c41cf-0ced-2e4e-3db2-e8b0196a502c",
|
| 426 |
+
"minutes": 12.18
|
| 427 |
+
},
|
| 428 |
+
"compas1d_disp": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-25efdf12-acc5-f274-cf54-acab40a00de5",
|
| 433 |
+
"minutes": 12.21
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S004/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.24234720930610695,
|
| 4 |
+
"qm9_mean_spearman": 0.9460901565360537,
|
| 5 |
+
"compas1d_ma_rae": 0.20245247886100892,
|
| 6 |
+
"compas1d_mean_spearman": 0.9603061372770783,
|
| 7 |
+
"expansionrx_ma_rae": 0.8215837333118553,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6092899220158271,
|
| 9 |
+
"asap_ma_rae": 0.7822712725159473,
|
| 10 |
+
"asap_mean_spearman": 0.5046042955547596,
|
| 11 |
+
"qm9dft_v2_mae": 0.009921514411601913,
|
| 12 |
+
"qm9dft_v2_rae": 0.3555956985168396,
|
| 13 |
+
"qm9dft_v2_r2": 0.8226729063001098,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9076606544442932,
|
| 15 |
+
"qm9dft_v2_kendall": 0.7626811066970048,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.9839028998212709,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.18434586940575798,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9437956144680564,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9750610999929168,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.8849969133399809,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.406146436471691,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.19201068775159533,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9492208779003987,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9775647007429604,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.8874428345409691,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.5926984725733462,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.46415232158881287,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.6739328638634204,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.8550744162405821,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.6746090362781251,
|
| 31 |
+
"qm9dft_v2_r2_mae": 14.1722625218319,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.11995474365444338,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9765661785435463,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.9850587665388157,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9248991752023421,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.0029467529250883006,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.13802393491919235,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9683539012337781,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9761213012567538,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.8874942421373021,
|
| 41 |
+
"compas1d_aea_mae": 0.023479205665998704,
|
| 42 |
+
"compas1d_aea_rae": 0.1436603939010478,
|
| 43 |
+
"compas1d_aea_r2": 0.8729311713411343,
|
| 44 |
+
"compas1d_aea_spearman": 0.9811705551609322,
|
| 45 |
+
"compas1d_aea_kendall": 0.9192896368488134,
|
| 46 |
+
"compas1d_aip_mae": 0.023447179524361976,
|
| 47 |
+
"compas1d_aip_rae": 0.1585186638832065,
|
| 48 |
+
"compas1d_aip_r2": 0.8349875104067166,
|
| 49 |
+
"compas1d_aip_spearman": 0.9896937723853527,
|
| 50 |
+
"compas1d_aip_kendall": 0.9222019057171505,
|
| 51 |
+
"compas1d_disp_mae": 0.022525040866905724,
|
| 52 |
+
"compas1d_disp_rae": 0.06340910904585134,
|
| 53 |
+
"compas1d_disp_r2": 0.9754098471990285,
|
| 54 |
+
"compas1d_disp_spearman": 0.997921773977026,
|
| 55 |
+
"compas1d_disp_kendall": 0.9736680606925666,
|
| 56 |
+
"compas1d_dipmom_mae": 0.03681744723349176,
|
| 57 |
+
"compas1d_dipmom_rae": 0.44422174861393,
|
| 58 |
+
"compas1d_dipmom_r2": 0.7734316877637597,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.8724384475850023,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.7014033559524205,
|
| 61 |
+
"exrx_logd_mae": 0.40305953863386074,
|
| 62 |
+
"exrx_logd_rae": 0.4965178901852406,
|
| 63 |
+
"exrx_logd_r2": 0.6928661733749844,
|
| 64 |
+
"exrx_logd_spearman": 0.858324752367158,
|
| 65 |
+
"exrx_logd_kendall": 0.6932387970230467,
|
| 66 |
+
"exrx_ksol_mae": 0.3736100084491702,
|
| 67 |
+
"exrx_ksol_rae": 0.650274446152693,
|
| 68 |
+
"exrx_ksol_r2": 0.44702714863851023,
|
| 69 |
+
"exrx_ksol_spearman": 0.5482148166066824,
|
| 70 |
+
"exrx_ksol_kendall": 0.38170428397306416,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.35641749843385917,
|
| 72 |
+
"exrx_hlm_clint_rae": 0.9696023253304132,
|
| 73 |
+
"exrx_hlm_clint_r2": 0.05633962141373039,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.6005967289693723,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.42894152665643076,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.4091450069841719,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.9664399407675982,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.04429746661543865,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.4854192019853825,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.3373331174044316,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.4894040887948692,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 1.3672631304877423,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": -1.0182151729732212,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.2665056254806761,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.17274013073953687,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.4569088066174927,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 0.9705655476527377,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": -0.2894452535362262,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.5478857713780833,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.3837870221618262,
|
| 91 |
+
"exrx_mppb_mae": 0.21703418219816661,
|
| 92 |
+
"exrx_mppb_rae": 0.6760902494491438,
|
| 93 |
+
"exrx_mppb_r2": 0.4906887192551077,
|
| 94 |
+
"exrx_mppb_spearman": 0.7012541088949429,
|
| 95 |
+
"exrx_mppb_kendall": 0.5083570740918915,
|
| 96 |
+
"exrx_mbpb_mae": 0.22814787571871703,
|
| 97 |
+
"exrx_mbpb_rae": 0.6489702150169699,
|
| 98 |
+
"exrx_mbpb_r2": 0.4751099702026086,
|
| 99 |
+
"exrx_mbpb_spearman": 0.7566034326691942,
|
| 100 |
+
"exrx_mbpb_kendall": 0.5600682665235046,
|
| 101 |
+
"exrx_mgmb_mae": 0.2455935502882858,
|
| 102 |
+
"exrx_mgmb_rae": 0.6485298547641591,
|
| 103 |
+
"exrx_mgmb_r2": 0.2859118357501941,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7188048597909527,
|
| 105 |
+
"exrx_mgmb_kendall": 0.5532994704023525,
|
| 106 |
+
"asap_hlm_mae": 0.449562929723716,
|
| 107 |
+
"asap_hlm_rae": 0.8984919637783633,
|
| 108 |
+
"asap_hlm_r2": 0.1813664373412518,
|
| 109 |
+
"asap_hlm_spearman": 0.4444420735761922,
|
| 110 |
+
"asap_hlm_kendall": 0.3005510741460296,
|
| 111 |
+
"asap_ksol_mae": 0.16238259583904993,
|
| 112 |
+
"asap_ksol_rae": 0.8634333431463502,
|
| 113 |
+
"asap_ksol_r2": -0.15978654932470904,
|
| 114 |
+
"asap_ksol_spearman": 0.24045118112458289,
|
| 115 |
+
"asap_ksol_kendall": 0.15550666033120464,
|
| 116 |
+
"asap_logd_mae": 0.5554127419818059,
|
| 117 |
+
"asap_logd_rae": 0.7688391208976585,
|
| 118 |
+
"asap_logd_r2": 0.37093419546586537,
|
| 119 |
+
"asap_logd_spearman": 0.6242258844552083,
|
| 120 |
+
"asap_logd_kendall": 0.45777603633276287,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.20130748364440895,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.420561900426651,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.7146057760467136,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.8657946002601978,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.6658985254568308,
|
| 126 |
+
"asap_mlm_mae": 0.5347766003253681,
|
| 127 |
+
"asap_mlm_rae": 0.9600300343307141,
|
| 128 |
+
"asap_mlm_r2": 0.05500521071850417,
|
| 129 |
+
"asap_mlm_spearman": 0.3481077383576171,
|
| 130 |
+
"asap_mlm_kendall": 0.2400672981669081
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.23859916948912627, "compas1d_ma_rae": 0.19326290997229242, "expansionrx_ma_rae": 0.7707745492937594, "asap_ma_rae": 0.805134465438235}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.23859916948912627,
|
| 4 |
+
"qm9_mean_spearman": 0.9476932571504347,
|
| 5 |
+
"compas1d_ma_rae": 0.19326290997229242,
|
| 6 |
+
"compas1d_mean_spearman": 0.961702388611591,
|
| 7 |
+
"expansionrx_ma_rae": 0.7707745492937594,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6204824809355792,
|
| 9 |
+
"asap_ma_rae": 0.805134465438235,
|
| 10 |
+
"asap_mean_spearman": 0.42223767337269325
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.010054901484462439,
|
| 15 |
+
"rae": 0.36120239612537436,
|
| 16 |
+
"r2": 0.8163346384995728,
|
| 17 |
+
"spearman": 0.9073815802174368,
|
| 18 |
+
"kendall": 0.7612720848686237,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.8982878091296504,
|
| 23 |
+
"rae": 0.16830486746271403,
|
| 24 |
+
"r2": 0.9490296036488762,
|
| 25 |
+
"spearman": 0.9778618845332561,
|
| 26 |
+
"kendall": 0.8932033482370542,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.39425294390983273,
|
| 31 |
+
"rae": 0.18638789389820135,
|
| 32 |
+
"r2": 0.9523532439375645,
|
| 33 |
+
"spearman": 0.9771175083517397,
|
| 34 |
+
"kendall": 0.8889793899562947,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.5789502719113363,
|
| 39 |
+
"rae": 0.4533858702645249,
|
| 40 |
+
"r2": 0.6820496371498431,
|
| 41 |
+
"spearman": 0.8611900262184827,
|
| 42 |
+
"kendall": 0.6827182491649179,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 15.376406834661893,
|
| 47 |
+
"rae": 0.13014668175507962,
|
| 48 |
+
"r2": 0.9742738039767359,
|
| 49 |
+
"spearman": 0.984630650521184,
|
| 50 |
+
"kendall": 0.9264237996937942,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.0028217163928492806,
|
| 55 |
+
"rae": 0.1321673074288632,
|
| 56 |
+
"r2": 0.9704432363129203,
|
| 57 |
+
"spearman": 0.9779778930605093,
|
| 58 |
+
"kendall": 0.8943425045604114,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.024869103960134985,
|
| 63 |
+
"rae": 0.15216465674785987,
|
| 64 |
+
"r2": 0.8791338759382572,
|
| 65 |
+
"spearman": 0.9804246310827167,
|
| 66 |
+
"kendall": 0.9131168896102924,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.022478825010546342,
|
| 71 |
+
"rae": 0.15197193771787668,
|
| 72 |
+
"r2": 0.853990052832065,
|
| 73 |
+
"spearman": 0.9910200985227412,
|
| 74 |
+
"kendall": 0.926629922047252,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.01919443419109893,
|
| 79 |
+
"rae": 0.05403328579461101,
|
| 80 |
+
"r2": 0.9874583039373402,
|
| 81 |
+
"spearman": 0.9978863400606782,
|
| 82 |
+
"kendall": 0.970575011717665,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.03438572591489136,
|
| 87 |
+
"rae": 0.4148817596288221,
|
| 88 |
+
"r2": 0.810026742241361,
|
| 89 |
+
"spearman": 0.8774784847802277,
|
| 90 |
+
"kendall": 0.7058936626561264,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.41185218355776915,
|
| 95 |
+
"rae": 0.5073493061134288,
|
| 96 |
+
"r2": 0.6760773979478034,
|
| 97 |
+
"spearman": 0.8460842756232974,
|
| 98 |
+
"kendall": 0.679722812115271,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.37490210650674305,
|
| 103 |
+
"rae": 0.6525233643555293,
|
| 104 |
+
"r2": 0.453019956526429,
|
| 105 |
+
"spearman": 0.5699019113874515,
|
| 106 |
+
"kendall": 0.40076225154351186,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.31363852688834254,
|
| 111 |
+
"rae": 0.8532259115234638,
|
| 112 |
+
"r2": 0.265392373942118,
|
| 113 |
+
"spearman": 0.6238064088609045,
|
| 114 |
+
"kendall": 0.45007262238661006,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.38599088077847493,
|
| 119 |
+
"rae": 0.9117476630255288,
|
| 120 |
+
"r2": 0.19180504193250925,
|
| 121 |
+
"spearman": 0.48112481047411493,
|
| 122 |
+
"kendall": 0.32889448665501175,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.4245451838844001,
|
| 127 |
+
"rae": 1.186064829537167,
|
| 128 |
+
"r2": -0.5640373625821549,
|
| 129 |
+
"spearman": 0.383548182581253,
|
| 130 |
+
"kendall": 0.2544001325970536,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.46134041257137526,
|
| 135 |
+
"rae": 0.9799791636682678,
|
| 136 |
+
"r2": -0.30571817727191486,
|
| 137 |
+
"spearman": 0.5292957163822986,
|
| 138 |
+
"kendall": 0.36786990107055795,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.24585666725653227,
|
| 143 |
+
"rae": 0.7658761113603431,
|
| 144 |
+
"r2": 0.34693298731030453,
|
| 145 |
+
"spearman": 0.6028637239292832,
|
| 146 |
+
"kendall": 0.43369691117427267,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.18790520666194452,
|
| 151 |
+
"rae": 0.5344993109668742,
|
| 152 |
+
"r2": 0.6251900592125001,
|
| 153 |
+
"spearman": 0.8139519999829979,
|
| 154 |
+
"kendall": 0.6149038477515664,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.2066546310881536,
|
| 159 |
+
"rae": 0.5457052830932329,
|
| 160 |
+
"r2": 0.45781727538408534,
|
| 161 |
+
"spearman": 0.7337652991986118,
|
| 162 |
+
"kendall": 0.5598638872973961,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.42290793113264225,
|
| 167 |
+
"rae": 0.8452195508520536,
|
| 168 |
+
"r2": 0.2258978433111466,
|
| 169 |
+
"spearman": 0.5219917101285585,
|
| 170 |
+
"kendall": 0.35793015761828545,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.14719873311397638,
|
| 175 |
+
"rae": 0.7826965296544652,
|
| 176 |
+
"r2": -0.19169514796496911,
|
| 177 |
+
"spearman": 0.20186336329637666,
|
| 178 |
+
"kendall": 0.13491243192493604,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.6434289908563093,
|
| 183 |
+
"rae": 0.8906770448313509,
|
| 184 |
+
"r2": 0.11643460430275232,
|
| 185 |
+
"spearman": 0.4288204103860403,
|
| 186 |
+
"kendall": 0.3066326889289692,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.21227853085834367,
|
| 191 |
+
"rae": 0.4434820839311704,
|
| 192 |
+
"r2": 0.7628400280525212,
|
| 193 |
+
"spearman": 0.8549821639732559,
|
| 194 |
+
"kendall": 0.6561358103615567,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.5924677671514612,
|
| 199 |
+
"rae": 1.0635971179221346,
|
| 200 |
+
"r2": -0.09521586329385312,
|
| 201 |
+
"spearman": 0.10353071907923478,
|
| 202 |
+
"kendall": 0.07276551016827838,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_factored_84M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 83425520,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 6,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-a965ec80-aa3c-6e82-f3f9-805efb59c6a0",
|
| 256 |
+
"GPU-08e3d03a-bf33-3ecf-5191-53e9c2c93066",
|
| 257 |
+
"GPU-f9162ddd-aa35-1e46-a475-5e5246ff1f48",
|
| 258 |
+
"GPU-853ade9c-f602-498e-11c5-18884e5442a0",
|
| 259 |
+
"GPU-b6ea6377-7822-92e4-3692-5eb17d5049ed",
|
| 260 |
+
"GPU-0d2dc273-785c-11fb-cb7f-ea90329d3d2f",
|
| 261 |
+
"GPU-cf62d907-e8ab-c5bc-d244-c350e994d024",
|
| 262 |
+
"GPU-28ebbebc-0d9b-870c-da6c-7487219377c1"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 12.5,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-f9162ddd-aa35-1e46-a475-5e5246ff1f48",
|
| 272 |
+
"minutes": 1.55
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-853ade9c-f602-498e-11c5-18884e5442a0",
|
| 279 |
+
"minutes": 1.73
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-b6ea6377-7822-92e4-3692-5eb17d5049ed",
|
| 286 |
+
"minutes": 1.81
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-0d2dc273-785c-11fb-cb7f-ea90329d3d2f",
|
| 293 |
+
"minutes": 1.87
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-28ebbebc-0d9b-870c-da6c-7487219377c1",
|
| 300 |
+
"minutes": 1.97
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-cf62d907-e8ab-c5bc-d244-c350e994d024",
|
| 307 |
+
"minutes": 2.26
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-08e3d03a-bf33-3ecf-5191-53e9c2c93066",
|
| 314 |
+
"minutes": 3.26
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-a965ec80-aa3c-6e82-f3f9-805efb59c6a0",
|
| 321 |
+
"minutes": 3.89
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_efflux": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-28ebbebc-0d9b-870c-da6c-7487219377c1",
|
| 328 |
+
"minutes": 5.52
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-cf62d907-e8ab-c5bc-d244-c350e994d024",
|
| 335 |
+
"minutes": 5.6
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-b6ea6377-7822-92e4-3692-5eb17d5049ed",
|
| 342 |
+
"minutes": 6.41
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-0d2dc273-785c-11fb-cb7f-ea90329d3d2f",
|
| 349 |
+
"minutes": 7.55
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-f9162ddd-aa35-1e46-a475-5e5246ff1f48",
|
| 356 |
+
"minutes": 8.37
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-853ade9c-f602-498e-11c5-18884e5442a0",
|
| 363 |
+
"minutes": 8.51
|
| 364 |
+
},
|
| 365 |
+
"qm9dft_v2_r2": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-b6ea6377-7822-92e4-3692-5eb17d5049ed",
|
| 370 |
+
"minutes": 10.21
|
| 371 |
+
},
|
| 372 |
+
"qm9dft_v2_zpve": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-0d2dc273-785c-11fb-cb7f-ea90329d3d2f",
|
| 377 |
+
"minutes": 10.46
|
| 378 |
+
},
|
| 379 |
+
"qm9dft_v2_cv": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-f9162ddd-aa35-1e46-a475-5e5246ff1f48",
|
| 384 |
+
"minutes": 10.53
|
| 385 |
+
},
|
| 386 |
+
"qm9dft_v2_mu": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-853ade9c-f602-498e-11c5-18884e5442a0",
|
| 391 |
+
"minutes": 10.69
|
| 392 |
+
},
|
| 393 |
+
"compas1d_aip": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-28ebbebc-0d9b-870c-da6c-7487219377c1",
|
| 398 |
+
"minutes": 10.89
|
| 399 |
+
},
|
| 400 |
+
"compas1d_aea": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-cf62d907-e8ab-c5bc-d244-c350e994d024",
|
| 405 |
+
"minutes": 10.92
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_alpha": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-08e3d03a-bf33-3ecf-5191-53e9c2c93066",
|
| 412 |
+
"minutes": 11.95
|
| 413 |
+
},
|
| 414 |
+
"compas1d_dipmom": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-08e3d03a-bf33-3ecf-5191-53e9c2c93066",
|
| 419 |
+
"minutes": 12.03
|
| 420 |
+
},
|
| 421 |
+
"qm9dft_v2": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-a965ec80-aa3c-6e82-f3f9-805efb59c6a0",
|
| 426 |
+
"minutes": 12.15
|
| 427 |
+
},
|
| 428 |
+
"compas1d_disp": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-a965ec80-aa3c-6e82-f3f9-805efb59c6a0",
|
| 433 |
+
"minutes": 12.47
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S006/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.23859916948912627,
|
| 4 |
+
"qm9_mean_spearman": 0.9476932571504347,
|
| 5 |
+
"compas1d_ma_rae": 0.19326290997229242,
|
| 6 |
+
"compas1d_mean_spearman": 0.961702388611591,
|
| 7 |
+
"expansionrx_ma_rae": 0.7707745492937594,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6204824809355792,
|
| 9 |
+
"asap_ma_rae": 0.805134465438235,
|
| 10 |
+
"asap_mean_spearman": 0.42223767337269325,
|
| 11 |
+
"qm9dft_v2_mae": 0.010054901484462439,
|
| 12 |
+
"qm9dft_v2_rae": 0.36120239612537436,
|
| 13 |
+
"qm9dft_v2_r2": 0.8163346384995728,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9073815802174368,
|
| 15 |
+
"qm9dft_v2_kendall": 0.7612720848686237,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.8982878091296504,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.16830486746271403,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9490296036488762,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9778618845332561,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.8932033482370542,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.39425294390983273,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.18638789389820135,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9523532439375645,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9771175083517397,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.8889793899562947,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.5789502719113363,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.4533858702645249,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.6820496371498431,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.8611900262184827,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.6827182491649179,
|
| 31 |
+
"qm9dft_v2_r2_mae": 15.376406834661893,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.13014668175507962,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9742738039767359,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.984630650521184,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9264237996937942,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.0028217163928492806,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.1321673074288632,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9704432363129203,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9779778930605093,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.8943425045604114,
|
| 41 |
+
"compas1d_aea_mae": 0.024869103960134985,
|
| 42 |
+
"compas1d_aea_rae": 0.15216465674785987,
|
| 43 |
+
"compas1d_aea_r2": 0.8791338759382572,
|
| 44 |
+
"compas1d_aea_spearman": 0.9804246310827167,
|
| 45 |
+
"compas1d_aea_kendall": 0.9131168896102924,
|
| 46 |
+
"compas1d_aip_mae": 0.022478825010546342,
|
| 47 |
+
"compas1d_aip_rae": 0.15197193771787668,
|
| 48 |
+
"compas1d_aip_r2": 0.853990052832065,
|
| 49 |
+
"compas1d_aip_spearman": 0.9910200985227412,
|
| 50 |
+
"compas1d_aip_kendall": 0.926629922047252,
|
| 51 |
+
"compas1d_disp_mae": 0.01919443419109893,
|
| 52 |
+
"compas1d_disp_rae": 0.05403328579461101,
|
| 53 |
+
"compas1d_disp_r2": 0.9874583039373402,
|
| 54 |
+
"compas1d_disp_spearman": 0.9978863400606782,
|
| 55 |
+
"compas1d_disp_kendall": 0.970575011717665,
|
| 56 |
+
"compas1d_dipmom_mae": 0.03438572591489136,
|
| 57 |
+
"compas1d_dipmom_rae": 0.4148817596288221,
|
| 58 |
+
"compas1d_dipmom_r2": 0.810026742241361,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.8774784847802277,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.7058936626561264,
|
| 61 |
+
"exrx_logd_mae": 0.41185218355776915,
|
| 62 |
+
"exrx_logd_rae": 0.5073493061134288,
|
| 63 |
+
"exrx_logd_r2": 0.6760773979478034,
|
| 64 |
+
"exrx_logd_spearman": 0.8460842756232974,
|
| 65 |
+
"exrx_logd_kendall": 0.679722812115271,
|
| 66 |
+
"exrx_ksol_mae": 0.37490210650674305,
|
| 67 |
+
"exrx_ksol_rae": 0.6525233643555293,
|
| 68 |
+
"exrx_ksol_r2": 0.453019956526429,
|
| 69 |
+
"exrx_ksol_spearman": 0.5699019113874515,
|
| 70 |
+
"exrx_ksol_kendall": 0.40076225154351186,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.31363852688834254,
|
| 72 |
+
"exrx_hlm_clint_rae": 0.8532259115234638,
|
| 73 |
+
"exrx_hlm_clint_r2": 0.265392373942118,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.6238064088609045,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.45007262238661006,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.38599088077847493,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.9117476630255288,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.19180504193250925,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.48112481047411493,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.32889448665501175,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.4245451838844001,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 1.186064829537167,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": -0.5640373625821549,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.383548182581253,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.2544001325970536,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.46134041257137526,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 0.9799791636682678,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": -0.30571817727191486,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.5292957163822986,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.36786990107055795,
|
| 91 |
+
"exrx_mppb_mae": 0.24585666725653227,
|
| 92 |
+
"exrx_mppb_rae": 0.7658761113603431,
|
| 93 |
+
"exrx_mppb_r2": 0.34693298731030453,
|
| 94 |
+
"exrx_mppb_spearman": 0.6028637239292832,
|
| 95 |
+
"exrx_mppb_kendall": 0.43369691117427267,
|
| 96 |
+
"exrx_mbpb_mae": 0.18790520666194452,
|
| 97 |
+
"exrx_mbpb_rae": 0.5344993109668742,
|
| 98 |
+
"exrx_mbpb_r2": 0.6251900592125001,
|
| 99 |
+
"exrx_mbpb_spearman": 0.8139519999829979,
|
| 100 |
+
"exrx_mbpb_kendall": 0.6149038477515664,
|
| 101 |
+
"exrx_mgmb_mae": 0.2066546310881536,
|
| 102 |
+
"exrx_mgmb_rae": 0.5457052830932329,
|
| 103 |
+
"exrx_mgmb_r2": 0.45781727538408534,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7337652991986118,
|
| 105 |
+
"exrx_mgmb_kendall": 0.5598638872973961,
|
| 106 |
+
"asap_hlm_mae": 0.42290793113264225,
|
| 107 |
+
"asap_hlm_rae": 0.8452195508520536,
|
| 108 |
+
"asap_hlm_r2": 0.2258978433111466,
|
| 109 |
+
"asap_hlm_spearman": 0.5219917101285585,
|
| 110 |
+
"asap_hlm_kendall": 0.35793015761828545,
|
| 111 |
+
"asap_ksol_mae": 0.14719873311397638,
|
| 112 |
+
"asap_ksol_rae": 0.7826965296544652,
|
| 113 |
+
"asap_ksol_r2": -0.19169514796496911,
|
| 114 |
+
"asap_ksol_spearman": 0.20186336329637666,
|
| 115 |
+
"asap_ksol_kendall": 0.13491243192493604,
|
| 116 |
+
"asap_logd_mae": 0.6434289908563093,
|
| 117 |
+
"asap_logd_rae": 0.8906770448313509,
|
| 118 |
+
"asap_logd_r2": 0.11643460430275232,
|
| 119 |
+
"asap_logd_spearman": 0.4288204103860403,
|
| 120 |
+
"asap_logd_kendall": 0.3066326889289692,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.21227853085834367,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.4434820839311704,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.7628400280525212,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.8549821639732559,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.6561358103615567,
|
| 126 |
+
"asap_mlm_mae": 0.5924677671514612,
|
| 127 |
+
"asap_mlm_rae": 1.0635971179221346,
|
| 128 |
+
"asap_mlm_r2": -0.09521586329385312,
|
| 129 |
+
"asap_mlm_spearman": 0.10353071907923478,
|
| 130 |
+
"asap_mlm_kendall": 0.07276551016827838
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/logs/inference/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
fine-tunes and sealing took 12.4 min; waiting for the grader
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.242846791848454, "compas1d_ma_rae": 0.19523928516139005, "expansionrx_ma_rae": 0.7760172425892419, "asap_ma_rae": 0.7640245511956707}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.242846791848454,
|
| 4 |
+
"qm9_mean_spearman": 0.944130173734759,
|
| 5 |
+
"compas1d_ma_rae": 0.19523928516139005,
|
| 6 |
+
"compas1d_mean_spearman": 0.9639863454607056,
|
| 7 |
+
"expansionrx_ma_rae": 0.7760172425892419,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6173591766956545,
|
| 9 |
+
"asap_ma_rae": 0.7640245511956707,
|
| 10 |
+
"asap_mean_spearman": 0.5145215677285202
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.010246628133194689,
|
| 15 |
+
"rae": 0.36772159387957504,
|
| 16 |
+
"r2": 0.8128241146412107,
|
| 17 |
+
"spearman": 0.9073187308160052,
|
| 18 |
+
"kendall": 0.7595649855128039,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.8914379328154876,
|
| 23 |
+
"rae": 0.16702146195116846,
|
| 24 |
+
"r2": 0.9491315296270887,
|
| 25 |
+
"spearman": 0.9786219428421544,
|
| 26 |
+
"kendall": 0.8939770047645723,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.38906709956709895,
|
| 31 |
+
"rae": 0.18393622265501308,
|
| 32 |
+
"r2": 0.9534622487712551,
|
| 33 |
+
"spearman": 0.9766066311532853,
|
| 34 |
+
"kendall": 0.8859906223539856,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.6163997279400004,
|
| 39 |
+
"rae": 0.4827131804606746,
|
| 40 |
+
"r2": 0.6374059350364651,
|
| 41 |
+
"spearman": 0.838777586071373,
|
| 42 |
+
"kendall": 0.6589410685630575,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 15.424127581941796,
|
| 47 |
+
"rae": 0.1305505925631204,
|
| 48 |
+
"r2": 0.9746071004190726,
|
| 49 |
+
"spearman": 0.9842683913973829,
|
| 50 |
+
"kendall": 0.9219745964571577,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.002671637223612916,
|
| 55 |
+
"rae": 0.12513769958117243,
|
| 56 |
+
"r2": 0.9726146561715112,
|
| 57 |
+
"spearman": 0.9791877601283537,
|
| 58 |
+
"kendall": 0.895783420671183,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.023856830293582546,
|
| 63 |
+
"rae": 0.14597093640905062,
|
| 64 |
+
"r2": 0.8745587316114114,
|
| 65 |
+
"spearman": 0.982353609535373,
|
| 66 |
+
"kendall": 0.914366384425538,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.020261330679181584,
|
| 71 |
+
"rae": 0.13698018836007878,
|
| 72 |
+
"r2": 0.8655608737006897,
|
| 73 |
+
"spearman": 0.9930715233401033,
|
| 74 |
+
"kendall": 0.9367794079453343,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.027030389817549044,
|
| 79 |
+
"rae": 0.07609189015994386,
|
| 80 |
+
"r2": 0.979341986350172,
|
| 81 |
+
"spearman": 0.9969121909263158,
|
| 82 |
+
"kendall": 0.9640438135755612,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.034968573936554115,
|
| 87 |
+
"rae": 0.42191412571648695,
|
| 88 |
+
"r2": 0.8012232094772618,
|
| 89 |
+
"spearman": 0.8836080580410302,
|
| 90 |
+
"kendall": 0.7140236774464597,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.4219881044753711,
|
| 95 |
+
"rae": 0.5198354665604684,
|
| 96 |
+
"r2": 0.6764941873342301,
|
| 97 |
+
"spearman": 0.846523575707591,
|
| 98 |
+
"kendall": 0.6787169497086915,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.3699194305123837,
|
| 103 |
+
"rae": 0.6438509337479024,
|
| 104 |
+
"r2": 0.45302906026123346,
|
| 105 |
+
"spearman": 0.5693055934243543,
|
| 106 |
+
"kendall": 0.401351196705314,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.37817316179198984,
|
| 111 |
+
"rae": 1.0287866860137136,
|
| 112 |
+
"r2": -0.024705024917188068,
|
| 113 |
+
"spearman": 0.5852625461547218,
|
| 114 |
+
"kendall": 0.4194033848113829,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.34639738990845337,
|
| 119 |
+
"rae": 0.8182240214851926,
|
| 120 |
+
"r2": 0.3116284351094908,
|
| 121 |
+
"spearman": 0.559733227986431,
|
| 122 |
+
"kendall": 0.391859736855902,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.3909200942501549,
|
| 127 |
+
"rae": 1.0921253910059967,
|
| 128 |
+
"r2": -0.3003789329920197,
|
| 129 |
+
"spearman": 0.38828355460262803,
|
| 130 |
+
"kendall": 0.2614970230647038,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.47314201522579236,
|
| 135 |
+
"rae": 1.005048124427112,
|
| 136 |
+
"r2": -0.38054188970787095,
|
| 137 |
+
"spearman": 0.4841771020407935,
|
| 138 |
+
"kendall": 0.32802094238655977,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.24051518677196085,
|
| 143 |
+
"rae": 0.749236691538703,
|
| 144 |
+
"r2": 0.38007232286806436,
|
| 145 |
+
"spearman": 0.6258198132510252,
|
| 146 |
+
"kendall": 0.45508780476284766,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.2001457592405404,
|
| 151 |
+
"rae": 0.5693177549862773,
|
| 152 |
+
"r2": 0.5357962444027384,
|
| 153 |
+
"spearman": 0.7970020697478354,
|
| 154 |
+
"kendall": 0.6099220633784336,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.21120834712574796,
|
| 159 |
+
"rae": 0.5577301135378098,
|
| 160 |
+
"r2": 0.4763354204386392,
|
| 161 |
+
"spearman": 0.7001251073455108,
|
| 162 |
+
"kendall": 0.5179013230050349,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.4728668285120471,
|
| 167 |
+
"rae": 0.9450669022388982,
|
| 168 |
+
"r2": 0.09870289766807105,
|
| 169 |
+
"spearman": 0.3344224691227343,
|
| 170 |
+
"kendall": 0.22396565438228058,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.15845086453052737,
|
| 175 |
+
"rae": 0.842527236241669,
|
| 176 |
+
"r2": -0.20319284007385452,
|
| 177 |
+
"spearman": 0.2795203315172554,
|
| 178 |
+
"kendall": 0.1936508966663766,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.5309647205275086,
|
| 183 |
+
"rae": 0.7349965495955678,
|
| 184 |
+
"r2": 0.4016927629844398,
|
| 185 |
+
"spearman": 0.6682182648540911,
|
| 186 |
+
"kendall": 0.4989324345465977,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.20631108062722886,
|
| 191 |
+
"rae": 0.43101517428397507,
|
| 192 |
+
"r2": 0.7670618341686463,
|
| 193 |
+
"spearman": 0.8517186913052988,
|
| 194 |
+
"kendall": 0.6519765865069318,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.4826858972352022,
|
| 199 |
+
"rae": 0.8665168936182431,
|
| 200 |
+
"r2": 0.18911282986780575,
|
| 201 |
+
"spearman": 0.438728081843222,
|
| 202 |
+
"kendall": 0.30345506102979974,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_factored_84M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 83425520,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 6,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-54fd0f32-30a9-b670-9546-2c3b6bc74aa5",
|
| 256 |
+
"GPU-76d5cead-9740-db48-8049-f0345d779c32",
|
| 257 |
+
"GPU-b904e430-5e78-d1ac-04d4-a80129ef85ba",
|
| 258 |
+
"GPU-9fdd45b0-4e49-7c83-c745-724fea431c07",
|
| 259 |
+
"GPU-8717704a-7d43-adeb-b5c1-0c722d40e5b4",
|
| 260 |
+
"GPU-3e725d3b-07a9-be01-ba3f-e5626ae5bd32",
|
| 261 |
+
"GPU-b988ec71-0dfa-0f44-21dc-f4287bcd2d9c",
|
| 262 |
+
"GPU-007384c3-e51c-5ad1-7ca2-761a631a56b0"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 12.31,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-b904e430-5e78-d1ac-04d4-a80129ef85ba",
|
| 272 |
+
"minutes": 1.58
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-9fdd45b0-4e49-7c83-c745-724fea431c07",
|
| 279 |
+
"minutes": 1.79
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-8717704a-7d43-adeb-b5c1-0c722d40e5b4",
|
| 286 |
+
"minutes": 1.82
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-3e725d3b-07a9-be01-ba3f-e5626ae5bd32",
|
| 293 |
+
"minutes": 1.83
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-007384c3-e51c-5ad1-7ca2-761a631a56b0",
|
| 300 |
+
"minutes": 1.97
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-b988ec71-0dfa-0f44-21dc-f4287bcd2d9c",
|
| 307 |
+
"minutes": 2.3
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-76d5cead-9740-db48-8049-f0345d779c32",
|
| 314 |
+
"minutes": 3.32
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-54fd0f32-30a9-b670-9546-2c3b6bc74aa5",
|
| 321 |
+
"minutes": 3.95
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_efflux": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-007384c3-e51c-5ad1-7ca2-761a631a56b0",
|
| 328 |
+
"minutes": 5.5
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-b988ec71-0dfa-0f44-21dc-f4287bcd2d9c",
|
| 335 |
+
"minutes": 5.52
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-8717704a-7d43-adeb-b5c1-0c722d40e5b4",
|
| 342 |
+
"minutes": 6.37
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-3e725d3b-07a9-be01-ba3f-e5626ae5bd32",
|
| 349 |
+
"minutes": 7.45
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-b904e430-5e78-d1ac-04d4-a80129ef85ba",
|
| 356 |
+
"minutes": 8.29
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-9fdd45b0-4e49-7c83-c745-724fea431c07",
|
| 363 |
+
"minutes": 8.41
|
| 364 |
+
},
|
| 365 |
+
"qm9dft_v2_r2": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-8717704a-7d43-adeb-b5c1-0c722d40e5b4",
|
| 370 |
+
"minutes": 9.73
|
| 371 |
+
},
|
| 372 |
+
"qm9dft_v2_zpve": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-3e725d3b-07a9-be01-ba3f-e5626ae5bd32",
|
| 377 |
+
"minutes": 10.18
|
| 378 |
+
},
|
| 379 |
+
"qm9dft_v2_cv": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-b904e430-5e78-d1ac-04d4-a80129ef85ba",
|
| 384 |
+
"minutes": 10.24
|
| 385 |
+
},
|
| 386 |
+
"qm9dft_v2_mu": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-9fdd45b0-4e49-7c83-c745-724fea431c07",
|
| 391 |
+
"minutes": 10.5
|
| 392 |
+
},
|
| 393 |
+
"compas1d_aip": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-007384c3-e51c-5ad1-7ca2-761a631a56b0",
|
| 398 |
+
"minutes": 10.71
|
| 399 |
+
},
|
| 400 |
+
"compas1d_aea": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-b988ec71-0dfa-0f44-21dc-f4287bcd2d9c",
|
| 405 |
+
"minutes": 10.87
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_alpha": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-76d5cead-9740-db48-8049-f0345d779c32",
|
| 412 |
+
"minutes": 11.92
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-54fd0f32-30a9-b670-9546-2c3b6bc74aa5",
|
| 419 |
+
"minutes": 12.15
|
| 420 |
+
},
|
| 421 |
+
"compas1d_dipmom": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-76d5cead-9740-db48-8049-f0345d779c32",
|
| 426 |
+
"minutes": 12.16
|
| 427 |
+
},
|
| 428 |
+
"compas1d_disp": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-54fd0f32-30a9-b670-9546-2c3b6bc74aa5",
|
| 433 |
+
"minutes": 12.28
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S008/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.242846791848454,
|
| 4 |
+
"qm9_mean_spearman": 0.944130173734759,
|
| 5 |
+
"compas1d_ma_rae": 0.19523928516139005,
|
| 6 |
+
"compas1d_mean_spearman": 0.9639863454607056,
|
| 7 |
+
"expansionrx_ma_rae": 0.7760172425892419,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6173591766956545,
|
| 9 |
+
"asap_ma_rae": 0.7640245511956707,
|
| 10 |
+
"asap_mean_spearman": 0.5145215677285202,
|
| 11 |
+
"qm9dft_v2_mae": 0.010246628133194689,
|
| 12 |
+
"qm9dft_v2_rae": 0.36772159387957504,
|
| 13 |
+
"qm9dft_v2_r2": 0.8128241146412107,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9073187308160052,
|
| 15 |
+
"qm9dft_v2_kendall": 0.7595649855128039,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.8914379328154876,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.16702146195116846,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9491315296270887,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9786219428421544,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.8939770047645723,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.38906709956709895,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.18393622265501308,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9534622487712551,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9766066311532853,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.8859906223539856,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.6163997279400004,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.4827131804606746,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.6374059350364651,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.838777586071373,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.6589410685630575,
|
| 31 |
+
"qm9dft_v2_r2_mae": 15.424127581941796,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.1305505925631204,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9746071004190726,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.9842683913973829,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9219745964571577,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.002671637223612916,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.12513769958117243,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9726146561715112,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9791877601283537,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.895783420671183,
|
| 41 |
+
"compas1d_aea_mae": 0.023856830293582546,
|
| 42 |
+
"compas1d_aea_rae": 0.14597093640905062,
|
| 43 |
+
"compas1d_aea_r2": 0.8745587316114114,
|
| 44 |
+
"compas1d_aea_spearman": 0.982353609535373,
|
| 45 |
+
"compas1d_aea_kendall": 0.914366384425538,
|
| 46 |
+
"compas1d_aip_mae": 0.020261330679181584,
|
| 47 |
+
"compas1d_aip_rae": 0.13698018836007878,
|
| 48 |
+
"compas1d_aip_r2": 0.8655608737006897,
|
| 49 |
+
"compas1d_aip_spearman": 0.9930715233401033,
|
| 50 |
+
"compas1d_aip_kendall": 0.9367794079453343,
|
| 51 |
+
"compas1d_disp_mae": 0.027030389817549044,
|
| 52 |
+
"compas1d_disp_rae": 0.07609189015994386,
|
| 53 |
+
"compas1d_disp_r2": 0.979341986350172,
|
| 54 |
+
"compas1d_disp_spearman": 0.9969121909263158,
|
| 55 |
+
"compas1d_disp_kendall": 0.9640438135755612,
|
| 56 |
+
"compas1d_dipmom_mae": 0.034968573936554115,
|
| 57 |
+
"compas1d_dipmom_rae": 0.42191412571648695,
|
| 58 |
+
"compas1d_dipmom_r2": 0.8012232094772618,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.8836080580410302,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.7140236774464597,
|
| 61 |
+
"exrx_logd_mae": 0.4219881044753711,
|
| 62 |
+
"exrx_logd_rae": 0.5198354665604684,
|
| 63 |
+
"exrx_logd_r2": 0.6764941873342301,
|
| 64 |
+
"exrx_logd_spearman": 0.846523575707591,
|
| 65 |
+
"exrx_logd_kendall": 0.6787169497086915,
|
| 66 |
+
"exrx_ksol_mae": 0.3699194305123837,
|
| 67 |
+
"exrx_ksol_rae": 0.6438509337479024,
|
| 68 |
+
"exrx_ksol_r2": 0.45302906026123346,
|
| 69 |
+
"exrx_ksol_spearman": 0.5693055934243543,
|
| 70 |
+
"exrx_ksol_kendall": 0.401351196705314,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.37817316179198984,
|
| 72 |
+
"exrx_hlm_clint_rae": 1.0287866860137136,
|
| 73 |
+
"exrx_hlm_clint_r2": -0.024705024917188068,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.5852625461547218,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.4194033848113829,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.34639738990845337,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.8182240214851926,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.3116284351094908,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.559733227986431,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.391859736855902,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.3909200942501549,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 1.0921253910059967,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": -0.3003789329920197,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.38828355460262803,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.2614970230647038,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.47314201522579236,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 1.005048124427112,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": -0.38054188970787095,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.4841771020407935,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.32802094238655977,
|
| 91 |
+
"exrx_mppb_mae": 0.24051518677196085,
|
| 92 |
+
"exrx_mppb_rae": 0.749236691538703,
|
| 93 |
+
"exrx_mppb_r2": 0.38007232286806436,
|
| 94 |
+
"exrx_mppb_spearman": 0.6258198132510252,
|
| 95 |
+
"exrx_mppb_kendall": 0.45508780476284766,
|
| 96 |
+
"exrx_mbpb_mae": 0.2001457592405404,
|
| 97 |
+
"exrx_mbpb_rae": 0.5693177549862773,
|
| 98 |
+
"exrx_mbpb_r2": 0.5357962444027384,
|
| 99 |
+
"exrx_mbpb_spearman": 0.7970020697478354,
|
| 100 |
+
"exrx_mbpb_kendall": 0.6099220633784336,
|
| 101 |
+
"exrx_mgmb_mae": 0.21120834712574796,
|
| 102 |
+
"exrx_mgmb_rae": 0.5577301135378098,
|
| 103 |
+
"exrx_mgmb_r2": 0.4763354204386392,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7001251073455108,
|
| 105 |
+
"exrx_mgmb_kendall": 0.5179013230050349,
|
| 106 |
+
"asap_hlm_mae": 0.4728668285120471,
|
| 107 |
+
"asap_hlm_rae": 0.9450669022388982,
|
| 108 |
+
"asap_hlm_r2": 0.09870289766807105,
|
| 109 |
+
"asap_hlm_spearman": 0.3344224691227343,
|
| 110 |
+
"asap_hlm_kendall": 0.22396565438228058,
|
| 111 |
+
"asap_ksol_mae": 0.15845086453052737,
|
| 112 |
+
"asap_ksol_rae": 0.842527236241669,
|
| 113 |
+
"asap_ksol_r2": -0.20319284007385452,
|
| 114 |
+
"asap_ksol_spearman": 0.2795203315172554,
|
| 115 |
+
"asap_ksol_kendall": 0.1936508966663766,
|
| 116 |
+
"asap_logd_mae": 0.5309647205275086,
|
| 117 |
+
"asap_logd_rae": 0.7349965495955678,
|
| 118 |
+
"asap_logd_r2": 0.4016927629844398,
|
| 119 |
+
"asap_logd_spearman": 0.6682182648540911,
|
| 120 |
+
"asap_logd_kendall": 0.4989324345465977,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.20631108062722886,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.43101517428397507,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.7670618341686463,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.8517186913052988,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.6519765865069318,
|
| 126 |
+
"asap_mlm_mae": 0.4826858972352022,
|
| 127 |
+
"asap_mlm_rae": 0.8665168936182431,
|
| 128 |
+
"asap_mlm_r2": 0.18911282986780575,
|
| 129 |
+
"asap_mlm_spearman": 0.438728081843222,
|
| 130 |
+
"asap_mlm_kendall": 0.30345506102979974
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.22505215792055588, "compas1d_ma_rae": 0.18289109730583886, "expansionrx_ma_rae": 0.7793789380421089, "asap_ma_rae": 0.8672511942053905}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.22505215792055588,
|
| 4 |
+
"qm9_mean_spearman": 0.9520719120761814,
|
| 5 |
+
"compas1d_ma_rae": 0.18289109730583886,
|
| 6 |
+
"compas1d_mean_spearman": 0.9693878116335645,
|
| 7 |
+
"expansionrx_ma_rae": 0.7793789380421089,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6107611575939388,
|
| 9 |
+
"asap_ma_rae": 0.8672511942053905,
|
| 10 |
+
"asap_mean_spearman": 0.5171262616806519
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.009585679077821242,
|
| 15 |
+
"rae": 0.34335718855141795,
|
| 16 |
+
"r2": 0.8303869691769172,
|
| 17 |
+
"spearman": 0.9164117239635141,
|
| 18 |
+
"kendall": 0.7749904267512879,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.8216303169619499,
|
| 23 |
+
"rae": 0.15394217776773816,
|
| 24 |
+
"r2": 0.9553330994091124,
|
| 25 |
+
"spearman": 0.9799764677915916,
|
| 26 |
+
"kendall": 0.8994624272158553,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.37517532467532466,
|
| 31 |
+
"rae": 0.17736871642688484,
|
| 32 |
+
"r2": 0.9574809669516995,
|
| 33 |
+
"spearman": 0.9806645261614957,
|
| 34 |
+
"kendall": 0.8974290800091718,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.554226705543606,
|
| 39 |
+
"rae": 0.4340244221445165,
|
| 40 |
+
"r2": 0.7038183010901709,
|
| 41 |
+
"spearman": 0.8698477928774345,
|
| 42 |
+
"kendall": 0.694390664038446,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 14.614178869429931,
|
| 47 |
+
"rae": 0.12369514587400215,
|
| 48 |
+
"r2": 0.9778411031974134,
|
| 49 |
+
"spearman": 0.9862217817884755,
|
| 50 |
+
"kendall": 0.9295038211462939,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.0025176554585932833,
|
| 55 |
+
"rae": 0.11792529675877587,
|
| 56 |
+
"r2": 0.9740141778191455,
|
| 57 |
+
"spearman": 0.9793091798745762,
|
| 58 |
+
"kendall": 0.8978746018089596,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.02239255835069078,
|
| 63 |
+
"rae": 0.13701160928842693,
|
| 64 |
+
"r2": 0.8699021991131544,
|
| 65 |
+
"spearman": 0.9838772348829139,
|
| 66 |
+
"kendall": 0.9240904518799797,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.01966157917633409,
|
| 71 |
+
"rae": 0.1329254658381418,
|
| 72 |
+
"r2": 0.8507825861733683,
|
| 73 |
+
"spearman": 0.9937105426120119,
|
| 74 |
+
"kendall": 0.9414588864275124,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.020173021909934623,
|
| 79 |
+
"rae": 0.05678805883769794,
|
| 80 |
+
"r2": 0.9769732297173769,
|
| 81 |
+
"spearman": 0.9972716054045073,
|
| 82 |
+
"kendall": 0.9701409774189207,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.03355339526949087,
|
| 87 |
+
"rae": 0.4048392552590887,
|
| 88 |
+
"r2": 0.8122113633686575,
|
| 89 |
+
"spearman": 0.902691863634825,
|
| 90 |
+
"kendall": 0.7405853751903707,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.4112253141269522,
|
| 95 |
+
"rae": 0.5065770830114379,
|
| 96 |
+
"r2": 0.6875313047733097,
|
| 97 |
+
"spearman": 0.8493020789842449,
|
| 98 |
+
"kendall": 0.6813927504934097,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.3708042433869211,
|
| 103 |
+
"rae": 0.6453909653020005,
|
| 104 |
+
"r2": 0.4482724461709586,
|
| 105 |
+
"spearman": 0.5392754713507302,
|
| 106 |
+
"kendall": 0.3749923461457335,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.35893189266416825,
|
| 111 |
+
"rae": 0.9764425127600926,
|
| 112 |
+
"r2": 0.06462263244607769,
|
| 113 |
+
"spearman": 0.6250519032652628,
|
| 114 |
+
"kendall": 0.4503005943223995,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.3665842664695421,
|
| 119 |
+
"rae": 0.8659073695768293,
|
| 120 |
+
"r2": 0.2497588818862959,
|
| 121 |
+
"spearman": 0.5464963881617184,
|
| 122 |
+
"kendall": 0.3809367815879435,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.39288252883501984,
|
| 127 |
+
"rae": 1.097607904363184,
|
| 128 |
+
"r2": -0.36045260346796026,
|
| 129 |
+
"spearman": 0.41095886028948353,
|
| 130 |
+
"kendall": 0.27755359038859034,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.48282634173499156,
|
| 135 |
+
"rae": 1.025619567844086,
|
| 136 |
+
"r2": -0.4228569224378744,
|
| 137 |
+
"spearman": 0.329116201116766,
|
| 138 |
+
"kendall": 0.21738658753832993,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.23602752888535078,
|
| 143 |
+
"rae": 0.7352570422997167,
|
| 144 |
+
"r2": 0.40199291988451924,
|
| 145 |
+
"spearman": 0.662230049213187,
|
| 146 |
+
"kendall": 0.47471939915689204,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.18254619092300592,
|
| 151 |
+
"rae": 0.5192555065465073,
|
| 152 |
+
"r2": 0.6246306168592233,
|
| 153 |
+
"spearman": 0.8019425270648538,
|
| 154 |
+
"kendall": 0.6127348747436243,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.2432542273305159,
|
| 159 |
+
"rae": 0.6423524906751261,
|
| 160 |
+
"r2": 0.35470392360614755,
|
| 161 |
+
"spearman": 0.7324769388992034,
|
| 162 |
+
"kendall": 0.5444584668806105,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.47778007168335335,
|
| 167 |
+
"rae": 0.9548864607781679,
|
| 168 |
+
"r2": -0.05523897445710202,
|
| 169 |
+
"spearman": 0.4256282774425126,
|
| 170 |
+
"kendall": 0.28656829947100726,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.2171070351206634,
|
| 175 |
+
"rae": 1.1544183795449987,
|
| 176 |
+
"r2": -0.5194993198458999,
|
| 177 |
+
"spearman": 0.22841312205346953,
|
| 178 |
+
"kendall": 0.16034934168335996,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.5588827407010678,
|
| 183 |
+
"rae": 0.7736425230582101,
|
| 184 |
+
"r2": 0.36393210643247187,
|
| 185 |
+
"spearman": 0.6407846076845757,
|
| 186 |
+
"kendall": 0.4647703020873055,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.23597218538218287,
|
| 191 |
+
"rae": 0.49298172594249257,
|
| 192 |
+
"r2": 0.68790029854643,
|
| 193 |
+
"spearman": 0.8529463278326009,
|
| 194 |
+
"kendall": 0.6557734551471552,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.5349419566402064,
|
| 199 |
+
"rae": 0.960326881703083,
|
| 200 |
+
"r2": 0.06346192821812047,
|
| 201 |
+
"spearman": 0.43785897339010105,
|
| 202 |
+
"kendall": 0.29660780532005854,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_factored_poolnorm_84M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 83425520,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 6,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-04006901-a907-3ecb-cfcb-cf21647985df",
|
| 256 |
+
"GPU-04bde985-5d45-cf9c-0f0a-b0c904d0d1c0",
|
| 257 |
+
"GPU-3bb101a3-f6a1-5407-ab9a-ba5f10fbc8a3",
|
| 258 |
+
"GPU-cd344ff3-a2ec-d3ff-11c8-0041e8154197",
|
| 259 |
+
"GPU-abf84c81-8343-777a-c314-a1832d377fb2",
|
| 260 |
+
"GPU-f97d92d4-0186-92fb-a839-8ddaa54cf411",
|
| 261 |
+
"GPU-69b84aac-7f66-508f-a2ba-caa3f94ebfa0",
|
| 262 |
+
"GPU-151a1315-83d2-63c6-5d88-033a73d4ee32"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 12.35,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-3bb101a3-f6a1-5407-ab9a-ba5f10fbc8a3",
|
| 272 |
+
"minutes": 1.53
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-cd344ff3-a2ec-d3ff-11c8-0041e8154197",
|
| 279 |
+
"minutes": 1.7
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-abf84c81-8343-777a-c314-a1832d377fb2",
|
| 286 |
+
"minutes": 1.78
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-f97d92d4-0186-92fb-a839-8ddaa54cf411",
|
| 293 |
+
"minutes": 1.81
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-151a1315-83d2-63c6-5d88-033a73d4ee32",
|
| 300 |
+
"minutes": 1.9
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-69b84aac-7f66-508f-a2ba-caa3f94ebfa0",
|
| 307 |
+
"minutes": 2.25
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-04bde985-5d45-cf9c-0f0a-b0c904d0d1c0",
|
| 314 |
+
"minutes": 3.16
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-04006901-a907-3ecb-cfcb-cf21647985df",
|
| 321 |
+
"minutes": 3.85
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_efflux": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-151a1315-83d2-63c6-5d88-033a73d4ee32",
|
| 328 |
+
"minutes": 5.44
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-69b84aac-7f66-508f-a2ba-caa3f94ebfa0",
|
| 335 |
+
"minutes": 5.57
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-abf84c81-8343-777a-c314-a1832d377fb2",
|
| 342 |
+
"minutes": 6.57
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-f97d92d4-0186-92fb-a839-8ddaa54cf411",
|
| 349 |
+
"minutes": 7.46
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-3bb101a3-f6a1-5407-ab9a-ba5f10fbc8a3",
|
| 356 |
+
"minutes": 8.4
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-cd344ff3-a2ec-d3ff-11c8-0041e8154197",
|
| 363 |
+
"minutes": 8.64
|
| 364 |
+
},
|
| 365 |
+
"qm9dft_v2_r2": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-abf84c81-8343-777a-c314-a1832d377fb2",
|
| 370 |
+
"minutes": 10.31
|
| 371 |
+
},
|
| 372 |
+
"qm9dft_v2_cv": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-3bb101a3-f6a1-5407-ab9a-ba5f10fbc8a3",
|
| 377 |
+
"minutes": 10.35
|
| 378 |
+
},
|
| 379 |
+
"qm9dft_v2_mu": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-cd344ff3-a2ec-d3ff-11c8-0041e8154197",
|
| 384 |
+
"minutes": 10.5
|
| 385 |
+
},
|
| 386 |
+
"qm9dft_v2_zpve": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-f97d92d4-0186-92fb-a839-8ddaa54cf411",
|
| 391 |
+
"minutes": 10.55
|
| 392 |
+
},
|
| 393 |
+
"compas1d_aip": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-151a1315-83d2-63c6-5d88-033a73d4ee32",
|
| 398 |
+
"minutes": 10.9
|
| 399 |
+
},
|
| 400 |
+
"compas1d_aea": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-69b84aac-7f66-508f-a2ba-caa3f94ebfa0",
|
| 405 |
+
"minutes": 10.92
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_alpha": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-04bde985-5d45-cf9c-0f0a-b0c904d0d1c0",
|
| 412 |
+
"minutes": 11.97
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-04006901-a907-3ecb-cfcb-cf21647985df",
|
| 419 |
+
"minutes": 12.17
|
| 420 |
+
},
|
| 421 |
+
"compas1d_dipmom": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-04bde985-5d45-cf9c-0f0a-b0c904d0d1c0",
|
| 426 |
+
"minutes": 12.27
|
| 427 |
+
},
|
| 428 |
+
"compas1d_disp": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-04006901-a907-3ecb-cfcb-cf21647985df",
|
| 433 |
+
"minutes": 12.32
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S009/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.22505215792055588,
|
| 4 |
+
"qm9_mean_spearman": 0.9520719120761814,
|
| 5 |
+
"compas1d_ma_rae": 0.18289109730583886,
|
| 6 |
+
"compas1d_mean_spearman": 0.9693878116335645,
|
| 7 |
+
"expansionrx_ma_rae": 0.7793789380421089,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6107611575939388,
|
| 9 |
+
"asap_ma_rae": 0.8672511942053905,
|
| 10 |
+
"asap_mean_spearman": 0.5171262616806519,
|
| 11 |
+
"qm9dft_v2_mae": 0.009585679077821242,
|
| 12 |
+
"qm9dft_v2_rae": 0.34335718855141795,
|
| 13 |
+
"qm9dft_v2_r2": 0.8303869691769172,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9164117239635141,
|
| 15 |
+
"qm9dft_v2_kendall": 0.7749904267512879,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.8216303169619499,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.15394217776773816,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9553330994091124,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9799764677915916,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.8994624272158553,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.37517532467532466,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.17736871642688484,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9574809669516995,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9806645261614957,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.8974290800091718,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.554226705543606,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.4340244221445165,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.7038183010901709,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.8698477928774345,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.694390664038446,
|
| 31 |
+
"qm9dft_v2_r2_mae": 14.614178869429931,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.12369514587400215,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9778411031974134,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.9862217817884755,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9295038211462939,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.0025176554585932833,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.11792529675877587,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9740141778191455,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9793091798745762,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.8978746018089596,
|
| 41 |
+
"compas1d_aea_mae": 0.02239255835069078,
|
| 42 |
+
"compas1d_aea_rae": 0.13701160928842693,
|
| 43 |
+
"compas1d_aea_r2": 0.8699021991131544,
|
| 44 |
+
"compas1d_aea_spearman": 0.9838772348829139,
|
| 45 |
+
"compas1d_aea_kendall": 0.9240904518799797,
|
| 46 |
+
"compas1d_aip_mae": 0.01966157917633409,
|
| 47 |
+
"compas1d_aip_rae": 0.1329254658381418,
|
| 48 |
+
"compas1d_aip_r2": 0.8507825861733683,
|
| 49 |
+
"compas1d_aip_spearman": 0.9937105426120119,
|
| 50 |
+
"compas1d_aip_kendall": 0.9414588864275124,
|
| 51 |
+
"compas1d_disp_mae": 0.020173021909934623,
|
| 52 |
+
"compas1d_disp_rae": 0.05678805883769794,
|
| 53 |
+
"compas1d_disp_r2": 0.9769732297173769,
|
| 54 |
+
"compas1d_disp_spearman": 0.9972716054045073,
|
| 55 |
+
"compas1d_disp_kendall": 0.9701409774189207,
|
| 56 |
+
"compas1d_dipmom_mae": 0.03355339526949087,
|
| 57 |
+
"compas1d_dipmom_rae": 0.4048392552590887,
|
| 58 |
+
"compas1d_dipmom_r2": 0.8122113633686575,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.902691863634825,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.7405853751903707,
|
| 61 |
+
"exrx_logd_mae": 0.4112253141269522,
|
| 62 |
+
"exrx_logd_rae": 0.5065770830114379,
|
| 63 |
+
"exrx_logd_r2": 0.6875313047733097,
|
| 64 |
+
"exrx_logd_spearman": 0.8493020789842449,
|
| 65 |
+
"exrx_logd_kendall": 0.6813927504934097,
|
| 66 |
+
"exrx_ksol_mae": 0.3708042433869211,
|
| 67 |
+
"exrx_ksol_rae": 0.6453909653020005,
|
| 68 |
+
"exrx_ksol_r2": 0.4482724461709586,
|
| 69 |
+
"exrx_ksol_spearman": 0.5392754713507302,
|
| 70 |
+
"exrx_ksol_kendall": 0.3749923461457335,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.35893189266416825,
|
| 72 |
+
"exrx_hlm_clint_rae": 0.9764425127600926,
|
| 73 |
+
"exrx_hlm_clint_r2": 0.06462263244607769,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.6250519032652628,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.4503005943223995,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.3665842664695421,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.8659073695768293,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.2497588818862959,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.5464963881617184,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.3809367815879435,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.39288252883501984,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 1.097607904363184,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": -0.36045260346796026,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.41095886028948353,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.27755359038859034,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.48282634173499156,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 1.025619567844086,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": -0.4228569224378744,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.329116201116766,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.21738658753832993,
|
| 91 |
+
"exrx_mppb_mae": 0.23602752888535078,
|
| 92 |
+
"exrx_mppb_rae": 0.7352570422997167,
|
| 93 |
+
"exrx_mppb_r2": 0.40199291988451924,
|
| 94 |
+
"exrx_mppb_spearman": 0.662230049213187,
|
| 95 |
+
"exrx_mppb_kendall": 0.47471939915689204,
|
| 96 |
+
"exrx_mbpb_mae": 0.18254619092300592,
|
| 97 |
+
"exrx_mbpb_rae": 0.5192555065465073,
|
| 98 |
+
"exrx_mbpb_r2": 0.6246306168592233,
|
| 99 |
+
"exrx_mbpb_spearman": 0.8019425270648538,
|
| 100 |
+
"exrx_mbpb_kendall": 0.6127348747436243,
|
| 101 |
+
"exrx_mgmb_mae": 0.2432542273305159,
|
| 102 |
+
"exrx_mgmb_rae": 0.6423524906751261,
|
| 103 |
+
"exrx_mgmb_r2": 0.35470392360614755,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7324769388992034,
|
| 105 |
+
"exrx_mgmb_kendall": 0.5444584668806105,
|
| 106 |
+
"asap_hlm_mae": 0.47778007168335335,
|
| 107 |
+
"asap_hlm_rae": 0.9548864607781679,
|
| 108 |
+
"asap_hlm_r2": -0.05523897445710202,
|
| 109 |
+
"asap_hlm_spearman": 0.4256282774425126,
|
| 110 |
+
"asap_hlm_kendall": 0.28656829947100726,
|
| 111 |
+
"asap_ksol_mae": 0.2171070351206634,
|
| 112 |
+
"asap_ksol_rae": 1.1544183795449987,
|
| 113 |
+
"asap_ksol_r2": -0.5194993198458999,
|
| 114 |
+
"asap_ksol_spearman": 0.22841312205346953,
|
| 115 |
+
"asap_ksol_kendall": 0.16034934168335996,
|
| 116 |
+
"asap_logd_mae": 0.5588827407010678,
|
| 117 |
+
"asap_logd_rae": 0.7736425230582101,
|
| 118 |
+
"asap_logd_r2": 0.36393210643247187,
|
| 119 |
+
"asap_logd_spearman": 0.6407846076845757,
|
| 120 |
+
"asap_logd_kendall": 0.4647703020873055,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.23597218538218287,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.49298172594249257,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.68790029854643,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.8529463278326009,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.6557734551471552,
|
| 126 |
+
"asap_mlm_mae": 0.5349419566402064,
|
| 127 |
+
"asap_mlm_rae": 0.960326881703083,
|
| 128 |
+
"asap_mlm_r2": 0.06346192821812047,
|
| 129 |
+
"asap_mlm_spearman": 0.43785897339010105,
|
| 130 |
+
"asap_mlm_kendall": 0.29660780532005854
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S010/logs/inference/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
fine-tunes and sealing took 10.1 min; waiting for the grader
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S010/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.21168829128766095,
|
| 4 |
+
"qm9_mean_spearman": 0.9586056658215728,
|
| 5 |
+
"compas1d_ma_rae": 0.17762784676672674,
|
| 6 |
+
"compas1d_mean_spearman": 0.977062605932477,
|
| 7 |
+
"expansionrx_ma_rae": 0.6864283410299862,
|
| 8 |
+
"expansionrx_mean_spearman": 0.6810858127196987,
|
| 9 |
+
"asap_ma_rae": 0.6774068141020765,
|
| 10 |
+
"asap_mean_spearman": 0.5986465901830889
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.008416821539781533,
|
| 15 |
+
"rae": 0.2996422022068375,
|
| 16 |
+
"r2": 0.8562291620317685,
|
| 17 |
+
"spearman": 0.9289593675251234,
|
| 18 |
+
"kendall": 0.7997319376039504,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 1.0064691431018016,
|
| 23 |
+
"rae": 0.18857392253734948,
|
| 24 |
+
"r2": 0.9511416301282962,
|
| 25 |
+
"spearman": 0.9819947961834593,
|
| 26 |
+
"kendall": 0.8995397248278204,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.34235155745614854,
|
| 31 |
+
"rae": 0.16185087962618802,
|
| 32 |
+
"r2": 0.9627193739935208,
|
| 33 |
+
"spearman": 0.9845498700150335,
|
| 34 |
+
"kendall": 0.9092883400984625,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.5232183822236431,
|
| 39 |
+
"rae": 0.409741273252554,
|
| 40 |
+
"r2": 0.7354552682153206,
|
| 41 |
+
"spearman": 0.8806906965088498,
|
| 42 |
+
"kendall": 0.7075320644362122,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 14.791139107830977,
|
| 47 |
+
"rae": 0.1251929462429783,
|
| 48 |
+
"r2": 0.9796150600112563,
|
| 49 |
+
"spearman": 0.9906877158915731,
|
| 50 |
+
"kendall": 0.9350888195718031,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.0018174581592673806,
|
| 55 |
+
"rae": 0.08512852386005833,
|
| 56 |
+
"r2": 0.9828912716669042,
|
| 57 |
+
"spearman": 0.9847515488053977,
|
| 58 |
+
"kendall": 0.9191702691966361,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.02153212130549991,
|
| 63 |
+
"rae": 0.13174691990337759,
|
| 64 |
+
"r2": 0.8728409774034983,
|
| 65 |
+
"spearman": 0.9882141398112533,
|
| 66 |
+
"kendall": 0.9278717077096309,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.018125580046403685,
|
| 71 |
+
"rae": 0.12254108124513131,
|
| 72 |
+
"r2": 0.86680177423351,
|
| 73 |
+
"spearman": 0.9935309713905046,
|
| 74 |
+
"kendall": 0.9405232907985077,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.03714174060061165,
|
| 79 |
+
"rae": 0.10455584492888127,
|
| 80 |
+
"r2": 0.9754232281926191,
|
| 81 |
+
"spearman": 0.9957855612430464,
|
| 82 |
+
"kendall": 0.966207584310289,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.02914648185171572,
|
| 87 |
+
"rae": 0.3516675409895168,
|
| 88 |
+
"r2": 0.8555820015432294,
|
| 89 |
+
"spearman": 0.9307197512851033,
|
| 90 |
+
"kendall": 0.7845020882979429,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.3764290195109136,
|
| 95 |
+
"rae": 0.4637124907291698,
|
| 96 |
+
"r2": 0.7166846738495616,
|
| 97 |
+
"spearman": 0.8661313466360808,
|
| 98 |
+
"kendall": 0.7067726933160449,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.3441802006546395,
|
| 103 |
+
"rae": 0.5990513752199658,
|
| 104 |
+
"r2": 0.5166219847143381,
|
| 105 |
+
"spearman": 0.5729479652729057,
|
| 106 |
+
"kendall": 0.401339840975323,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.31062246854021147,
|
| 111 |
+
"rae": 0.845020991168739,
|
| 112 |
+
"r2": 0.26159381731715714,
|
| 113 |
+
"spearman": 0.6303372814797318,
|
| 114 |
+
"kendall": 0.4551037616015833,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.3872775974467632,
|
| 119 |
+
"rae": 0.9147870118125306,
|
| 120 |
+
"r2": 0.17329388999911488,
|
| 121 |
+
"spearman": 0.4872219365119797,
|
| 122 |
+
"kendall": 0.33710985935813365,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.3082539705487702,
|
| 127 |
+
"rae": 0.8611785197700751,
|
| 128 |
+
"r2": 0.1371569000458127,
|
| 129 |
+
"spearman": 0.652599527971348,
|
| 130 |
+
"kendall": 0.47002081930889567,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.3219839030548856,
|
| 135 |
+
"rae": 0.6839581086591969,
|
| 136 |
+
"r2": 0.40608544753588505,
|
| 137 |
+
"spearman": 0.6944602717975009,
|
| 138 |
+
"kendall": 0.503770869911701,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.26914859278773356,
|
| 143 |
+
"rae": 0.838433547166295,
|
| 144 |
+
"r2": 0.253738915490791,
|
| 145 |
+
"spearman": 0.6171496986355294,
|
| 146 |
+
"kendall": 0.44559416369528837,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.15901562583675646,
|
| 151 |
+
"rae": 0.4523224446655313,
|
| 152 |
+
"r2": 0.7031685529070422,
|
| 153 |
+
"spearman": 0.8438603193782777,
|
| 154 |
+
"kendall": 0.6645733644893211,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.1966894439950293,
|
| 159 |
+
"rae": 0.5193905800783719,
|
| 160 |
+
"r2": 0.583334448937022,
|
| 161 |
+
"spearman": 0.765063966793934,
|
| 162 |
+
"kendall": 0.5939128303303547,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.3448260967834557,
|
| 167 |
+
"rae": 0.6891659796135785,
|
| 168 |
+
"r2": 0.4798895153484585,
|
| 169 |
+
"spearman": 0.7011119913377645,
|
| 170 |
+
"kendall": 0.5031293985518589,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.16219173938850856,
|
| 175 |
+
"rae": 0.8624185064127675,
|
| 176 |
+
"r2": 0.1251641823509808,
|
| 177 |
+
"spearman": 0.13286373636744858,
|
| 178 |
+
"kendall": 0.0798337537796572,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.4058819819610035,
|
| 183 |
+
"rae": 0.5618487344845963,
|
| 184 |
+
"r2": 0.6434756053559183,
|
| 185 |
+
"spearman": 0.8122347302166942,
|
| 186 |
+
"kendall": 0.6379659416963662,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.20185825899868415,
|
| 191 |
+
"rae": 0.4217125537730079,
|
| 192 |
+
"r2": 0.7688798701231079,
|
| 193 |
+
"spearman": 0.875846993654109,
|
| 194 |
+
"kendall": 0.6810849711605909,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.4745371609447018,
|
| 199 |
+
"rae": 0.8518882962264324,
|
| 200 |
+
"r2": 0.2131973672389863,
|
| 201 |
+
"spearman": 0.47117549933942826,
|
| 202 |
+
"kendall": 0.32723709353165814,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_compact128_poolnorm_82M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 82005488,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 12,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-5c0bee8a-ade9-d65f-5e9b-b085361d2fec",
|
| 256 |
+
"GPU-02588d9f-5f60-9f9c-aee4-89e388103eb6",
|
| 257 |
+
"GPU-6c11aa76-ca6d-a394-b178-12ec678a6457",
|
| 258 |
+
"GPU-e14de727-9285-a056-b924-14373988c8c8",
|
| 259 |
+
"GPU-1630bd01-5866-3da4-5700-29612517f32b",
|
| 260 |
+
"GPU-605e392a-b48b-1682-4686-508e10333e37",
|
| 261 |
+
"GPU-a4c7b7fa-e9be-751d-9d77-b92a7e439ae9",
|
| 262 |
+
"GPU-8433347c-f711-26ab-75ea-18341718b86c"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 9.99,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-6c11aa76-ca6d-a394-b178-12ec678a6457",
|
| 272 |
+
"minutes": 1.41
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-e14de727-9285-a056-b924-14373988c8c8",
|
| 279 |
+
"minutes": 1.5
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-1630bd01-5866-3da4-5700-29612517f32b",
|
| 286 |
+
"minutes": 1.52
|
| 287 |
+
},
|
| 288 |
+
"asap_mlm": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-8433347c-f711-26ab-75ea-18341718b86c",
|
| 293 |
+
"minutes": 1.59
|
| 294 |
+
},
|
| 295 |
+
"asap_logd": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-605e392a-b48b-1682-4686-508e10333e37",
|
| 300 |
+
"minutes": 1.61
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-a4c7b7fa-e9be-751d-9d77-b92a7e439ae9",
|
| 307 |
+
"minutes": 1.69
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-02588d9f-5f60-9f9c-aee4-89e388103eb6",
|
| 314 |
+
"minutes": 2.53
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-5c0bee8a-ade9-d65f-5e9b-b085361d2fec",
|
| 321 |
+
"minutes": 3.17
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-a4c7b7fa-e9be-751d-9d77-b92a7e439ae9",
|
| 328 |
+
"minutes": 4.26
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_efflux": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-8433347c-f711-26ab-75ea-18341718b86c",
|
| 335 |
+
"minutes": 4.27
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-1630bd01-5866-3da4-5700-29612517f32b",
|
| 342 |
+
"minutes": 5.68
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-605e392a-b48b-1682-4686-508e10333e37",
|
| 349 |
+
"minutes": 6.56
|
| 350 |
+
},
|
| 351 |
+
"exrx_ksol": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-e14de727-9285-a056-b924-14373988c8c8",
|
| 356 |
+
"minutes": 7.31
|
| 357 |
+
},
|
| 358 |
+
"exrx_logd": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-6c11aa76-ca6d-a394-b178-12ec678a6457",
|
| 363 |
+
"minutes": 7.36
|
| 364 |
+
},
|
| 365 |
+
"compas1d_aip": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-8433347c-f711-26ab-75ea-18341718b86c",
|
| 370 |
+
"minutes": 8.44
|
| 371 |
+
},
|
| 372 |
+
"compas1d_aea": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-a4c7b7fa-e9be-751d-9d77-b92a7e439ae9",
|
| 377 |
+
"minutes": 8.67
|
| 378 |
+
},
|
| 379 |
+
"compas1d_dipmom": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-02588d9f-5f60-9f9c-aee4-89e388103eb6",
|
| 384 |
+
"minutes": 8.89
|
| 385 |
+
},
|
| 386 |
+
"compas1d_disp": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-5c0bee8a-ade9-d65f-5e9b-b085361d2fec",
|
| 391 |
+
"minutes": 9.11
|
| 392 |
+
},
|
| 393 |
+
"qm9dft_v2_zpve": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-605e392a-b48b-1682-4686-508e10333e37",
|
| 398 |
+
"minutes": 9.26
|
| 399 |
+
},
|
| 400 |
+
"qm9dft_v2_cv": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-6c11aa76-ca6d-a394-b178-12ec678a6457",
|
| 405 |
+
"minutes": 9.59
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_r2": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-1630bd01-5866-3da4-5700-29612517f32b",
|
| 412 |
+
"minutes": 9.69
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2_mu": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-e14de727-9285-a056-b924-14373988c8c8",
|
| 419 |
+
"minutes": 9.75
|
| 420 |
+
},
|
| 421 |
+
"qm9dft_v2_alpha": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-02588d9f-5f60-9f9c-aee4-89e388103eb6",
|
| 426 |
+
"minutes": 9.98
|
| 427 |
+
},
|
| 428 |
+
"qm9dft_v2": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-5c0bee8a-ade9-d65f-5e9b-b085361d2fec",
|
| 433 |
+
"minutes": 9.99
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/logs/inference/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
fine-tunes and sealing took 10.4 min; waiting for the grader
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.16709494348484996, "compas1d_ma_rae": 0.15668055329377084, "expansionrx_ma_rae": 0.6533392661224916, "asap_ma_rae": 0.6354537447352688}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.16709494348484996,
|
| 4 |
+
"qm9_mean_spearman": 0.9695122631686748,
|
| 5 |
+
"compas1d_ma_rae": 0.15668055329377084,
|
| 6 |
+
"compas1d_mean_spearman": 0.980450577841411,
|
| 7 |
+
"expansionrx_ma_rae": 0.6533392661224916,
|
| 8 |
+
"expansionrx_mean_spearman": 0.7016075210392052,
|
| 9 |
+
"asap_ma_rae": 0.6354537447352688,
|
| 10 |
+
"asap_mean_spearman": 0.6413263883447097
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.008185199549375535,
|
| 15 |
+
"rae": 0.2911066082056741,
|
| 16 |
+
"r2": 0.8561928592307196,
|
| 17 |
+
"spearman": 0.9307938549659355,
|
| 18 |
+
"kendall": 0.8072549065535117,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.7372161936702808,
|
| 23 |
+
"rae": 0.1381261913008273,
|
| 24 |
+
"r2": 0.9655033339558128,
|
| 25 |
+
"spearman": 0.9865843356371459,
|
| 26 |
+
"kendall": 0.9179624881410252,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.2557861101483554,
|
| 31 |
+
"rae": 0.12092600726367404,
|
| 32 |
+
"r2": 0.9775890756713663,
|
| 33 |
+
"spearman": 0.9888126105741036,
|
| 34 |
+
"kendall": 0.9267819213930555,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.3804182450521431,
|
| 39 |
+
"rae": 0.29791204092202794,
|
| 40 |
+
"r2": 0.8105039670793998,
|
| 41 |
+
"spearman": 0.9316613965371985,
|
| 42 |
+
"kendall": 0.7944427673663613,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 9.87359923138093,
|
| 47 |
+
"rae": 0.08357064109717857,
|
| 48 |
+
"r2": 0.9861348324279493,
|
| 49 |
+
"spearman": 0.9910271787970065,
|
| 50 |
+
"kendall": 0.9449065141530407,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.001514286625629897,
|
| 55 |
+
"rae": 0.0709281721197176,
|
| 56 |
+
"r2": 0.9872050824244163,
|
| 57 |
+
"spearman": 0.9881942025006589,
|
| 58 |
+
"kendall": 0.9282472252311875,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.021043042903659572,
|
| 63 |
+
"rae": 0.12875443383479537,
|
| 64 |
+
"r2": 0.8785397673380584,
|
| 65 |
+
"spearman": 0.9902825995156112,
|
| 66 |
+
"kendall": 0.9312728881511737,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.01734034222737818,
|
| 71 |
+
"rae": 0.11723234678633832,
|
| 72 |
+
"r2": 0.8754957625907862,
|
| 73 |
+
"spearman": 0.9948018872615616,
|
| 74 |
+
"kendall": 0.9489580319907739,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.02912881808953807,
|
| 79 |
+
"rae": 0.08199906999192114,
|
| 80 |
+
"r2": 0.9879929690129692,
|
| 81 |
+
"spearman": 0.9986880208878026,
|
| 82 |
+
"kendall": 0.9768349885865608,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.02475950423335002,
|
| 87 |
+
"rae": 0.29873636256202857,
|
| 88 |
+
"r2": 0.8884484248154692,
|
| 89 |
+
"spearman": 0.9380298037006687,
|
| 90 |
+
"kendall": 0.7984754507273593,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.36212028653133854,
|
| 95 |
+
"rae": 0.44608595859368705,
|
| 96 |
+
"r2": 0.7311684827473892,
|
| 97 |
+
"spearman": 0.87768848650052,
|
| 98 |
+
"kendall": 0.7223146291034408,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.317667404680225,
|
| 103 |
+
"rae": 0.5529054119739963,
|
| 104 |
+
"r2": 0.5522655276465058,
|
| 105 |
+
"spearman": 0.5846276428693467,
|
| 106 |
+
"kendall": 0.41144662242882923,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.3213684562133562,
|
| 111 |
+
"rae": 0.87425450153688,
|
| 112 |
+
"r2": 0.18293781402323173,
|
| 113 |
+
"spearman": 0.614662952495972,
|
| 114 |
+
"kendall": 0.4433782374017606,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.3848993812349421,
|
| 119 |
+
"rae": 0.9091694359026434,
|
| 120 |
+
"r2": 0.16228135076712147,
|
| 121 |
+
"spearman": 0.554218728442841,
|
| 122 |
+
"kendall": 0.3869543897469595,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.27366077033250696,
|
| 127 |
+
"rae": 0.7645344411769721,
|
| 128 |
+
"r2": 0.33042756897639314,
|
| 129 |
+
"spearman": 0.6654023775058645,
|
| 130 |
+
"kendall": 0.4800773567683538,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.3611510206022764,
|
| 135 |
+
"rae": 0.7671568878067974,
|
| 136 |
+
"r2": 0.2335646178862193,
|
| 137 |
+
"spearman": 0.6606083541044315,
|
| 138 |
+
"kendall": 0.47314875293791925,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.2100516557582982,
|
| 143 |
+
"rae": 0.6543387539257084,
|
| 144 |
+
"r2": 0.5202935232171635,
|
| 145 |
+
"spearman": 0.7231503207497318,
|
| 146 |
+
"kendall": 0.5349480472301392,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.14712336479617555,
|
| 151 |
+
"rae": 0.4184947213951253,
|
| 152 |
+
"r2": 0.7295454863884263,
|
| 153 |
+
"spearman": 0.8605952757629252,
|
| 154 |
+
"kendall": 0.6863616493950384,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.18673842217934472,
|
| 159 |
+
"rae": 0.4931132827906152,
|
| 160 |
+
"r2": 0.5786112632618768,
|
| 161 |
+
"spearman": 0.7735135509212138,
|
| 162 |
+
"kendall": 0.6000831140382372,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.3421921492648645,
|
| 167 |
+
"rae": 0.6839017985123419,
|
| 168 |
+
"r2": 0.4509372931948823,
|
| 169 |
+
"spearman": 0.6945592856356942,
|
| 170 |
+
"kendall": 0.5032692299705955,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.1537157540777745,
|
| 175 |
+
"rae": 0.8173493393909497,
|
| 176 |
+
"r2": 0.14571656127449706,
|
| 177 |
+
"spearman": 0.20020820071339926,
|
| 178 |
+
"kendall": 0.13164202119592183,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.39749559988977895,
|
| 183 |
+
"rae": 0.5502397487127801,
|
| 184 |
+
"r2": 0.6779425687593679,
|
| 185 |
+
"spearman": 0.8326713635774011,
|
| 186 |
+
"kendall": 0.6609270626600154,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.1815216589738337,
|
| 191 |
+
"rae": 0.37922630835465326,
|
| 192 |
+
"r2": 0.8099745508955771,
|
| 193 |
+
"spearman": 0.8333870322082296,
|
| 194 |
+
"kendall": 0.6387798724144025,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.415860206672833,
|
| 199 |
+
"rae": 0.7465515287056197,
|
| 200 |
+
"r2": 0.4062107476359812,
|
| 201 |
+
"spearman": 0.6458060595888241,
|
| 202 |
+
"kendall": 0.4585844834234599,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_electronic_readout_compact_82M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 82105585,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 18,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-bfbab8b6-d3eb-e4e8-abc8-595590d9be5d",
|
| 256 |
+
"GPU-9bee1e76-94cf-237a-ddbe-a098aa9d0e33",
|
| 257 |
+
"GPU-9e176d70-ef79-9cab-8310-89ad074cecec",
|
| 258 |
+
"GPU-11df86e7-13de-5342-2896-de10fd773192",
|
| 259 |
+
"GPU-2b89f08c-61a2-420a-1d1d-a392000dc649",
|
| 260 |
+
"GPU-79b0ea9d-1f17-3b28-746d-02f56fece430",
|
| 261 |
+
"GPU-1023c9ce-b58f-a6ac-1e1e-671fca094e72",
|
| 262 |
+
"GPU-86d5c0ee-dfc0-1cab-32bd-8bc57c5ae9ae"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 10.28,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-9e176d70-ef79-9cab-8310-89ad074cecec",
|
| 272 |
+
"minutes": 1.39
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-11df86e7-13de-5342-2896-de10fd773192",
|
| 279 |
+
"minutes": 1.51
|
| 280 |
+
},
|
| 281 |
+
"asap_ksol": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-2b89f08c-61a2-420a-1d1d-a392000dc649",
|
| 286 |
+
"minutes": 1.61
|
| 287 |
+
},
|
| 288 |
+
"asap_logd": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-79b0ea9d-1f17-3b28-746d-02f56fece430",
|
| 293 |
+
"minutes": 1.61
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-86d5c0ee-dfc0-1cab-32bd-8bc57c5ae9ae",
|
| 300 |
+
"minutes": 1.61
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-1023c9ce-b58f-a6ac-1e1e-671fca094e72",
|
| 307 |
+
"minutes": 1.77
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-9bee1e76-94cf-237a-ddbe-a098aa9d0e33",
|
| 314 |
+
"minutes": 2.64
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-bfbab8b6-d3eb-e4e8-abc8-595590d9be5d",
|
| 321 |
+
"minutes": 3.18
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-1023c9ce-b58f-a6ac-1e1e-671fca094e72",
|
| 328 |
+
"minutes": 4.42
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_efflux": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-86d5c0ee-dfc0-1cab-32bd-8bc57c5ae9ae",
|
| 335 |
+
"minutes": 4.43
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-2b89f08c-61a2-420a-1d1d-a392000dc649",
|
| 342 |
+
"minutes": 5.87
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-79b0ea9d-1f17-3b28-746d-02f56fece430",
|
| 349 |
+
"minutes": 6.8
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-9e176d70-ef79-9cab-8310-89ad074cecec",
|
| 356 |
+
"minutes": 7.56
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-11df86e7-13de-5342-2896-de10fd773192",
|
| 363 |
+
"minutes": 7.64
|
| 364 |
+
},
|
| 365 |
+
"compas1d_aip": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-86d5c0ee-dfc0-1cab-32bd-8bc57c5ae9ae",
|
| 370 |
+
"minutes": 8.9
|
| 371 |
+
},
|
| 372 |
+
"compas1d_aea": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-1023c9ce-b58f-a6ac-1e1e-671fca094e72",
|
| 377 |
+
"minutes": 8.94
|
| 378 |
+
},
|
| 379 |
+
"compas1d_dipmom": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-9bee1e76-94cf-237a-ddbe-a098aa9d0e33",
|
| 384 |
+
"minutes": 9.23
|
| 385 |
+
},
|
| 386 |
+
"compas1d_disp": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-bfbab8b6-d3eb-e4e8-abc8-595590d9be5d",
|
| 391 |
+
"minutes": 9.25
|
| 392 |
+
},
|
| 393 |
+
"qm9dft_v2_r2": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-2b89f08c-61a2-420a-1d1d-a392000dc649",
|
| 398 |
+
"minutes": 9.4
|
| 399 |
+
},
|
| 400 |
+
"qm9dft_v2_cv": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-9e176d70-ef79-9cab-8310-89ad074cecec",
|
| 405 |
+
"minutes": 9.57
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_zpve": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-79b0ea9d-1f17-3b28-746d-02f56fece430",
|
| 412 |
+
"minutes": 10.06
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2_mu": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-11df86e7-13de-5342-2896-de10fd773192",
|
| 419 |
+
"minutes": 10.08
|
| 420 |
+
},
|
| 421 |
+
"qm9dft_v2": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-bfbab8b6-d3eb-e4e8-abc8-595590d9be5d",
|
| 426 |
+
"minutes": 10.26
|
| 427 |
+
},
|
| 428 |
+
"qm9dft_v2_alpha": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-9bee1e76-94cf-237a-ddbe-a098aa9d0e33",
|
| 433 |
+
"minutes": 10.28
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S011/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.16709494348484996,
|
| 4 |
+
"qm9_mean_spearman": 0.9695122631686748,
|
| 5 |
+
"compas1d_ma_rae": 0.15668055329377084,
|
| 6 |
+
"compas1d_mean_spearman": 0.980450577841411,
|
| 7 |
+
"expansionrx_ma_rae": 0.6533392661224916,
|
| 8 |
+
"expansionrx_mean_spearman": 0.7016075210392052,
|
| 9 |
+
"asap_ma_rae": 0.6354537447352688,
|
| 10 |
+
"asap_mean_spearman": 0.6413263883447097,
|
| 11 |
+
"qm9dft_v2_mae": 0.008185199549375535,
|
| 12 |
+
"qm9dft_v2_rae": 0.2911066082056741,
|
| 13 |
+
"qm9dft_v2_r2": 0.8561928592307196,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9307938549659355,
|
| 15 |
+
"qm9dft_v2_kendall": 0.8072549065535117,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.7372161936702808,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.1381261913008273,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9655033339558128,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9865843356371459,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.9179624881410252,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.2557861101483554,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.12092600726367404,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9775890756713663,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9888126105741036,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.9267819213930555,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.3804182450521431,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.29791204092202794,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.8105039670793998,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.9316613965371985,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.7944427673663613,
|
| 31 |
+
"qm9dft_v2_r2_mae": 9.87359923138093,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.08357064109717857,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9861348324279493,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.9910271787970065,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9449065141530407,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.001514286625629897,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.0709281721197176,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9872050824244163,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9881942025006589,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.9282472252311875,
|
| 41 |
+
"compas1d_aea_mae": 0.021043042903659572,
|
| 42 |
+
"compas1d_aea_rae": 0.12875443383479537,
|
| 43 |
+
"compas1d_aea_r2": 0.8785397673380584,
|
| 44 |
+
"compas1d_aea_spearman": 0.9902825995156112,
|
| 45 |
+
"compas1d_aea_kendall": 0.9312728881511737,
|
| 46 |
+
"compas1d_aip_mae": 0.01734034222737818,
|
| 47 |
+
"compas1d_aip_rae": 0.11723234678633832,
|
| 48 |
+
"compas1d_aip_r2": 0.8754957625907862,
|
| 49 |
+
"compas1d_aip_spearman": 0.9948018872615616,
|
| 50 |
+
"compas1d_aip_kendall": 0.9489580319907739,
|
| 51 |
+
"compas1d_disp_mae": 0.02912881808953807,
|
| 52 |
+
"compas1d_disp_rae": 0.08199906999192114,
|
| 53 |
+
"compas1d_disp_r2": 0.9879929690129692,
|
| 54 |
+
"compas1d_disp_spearman": 0.9986880208878026,
|
| 55 |
+
"compas1d_disp_kendall": 0.9768349885865608,
|
| 56 |
+
"compas1d_dipmom_mae": 0.02475950423335002,
|
| 57 |
+
"compas1d_dipmom_rae": 0.29873636256202857,
|
| 58 |
+
"compas1d_dipmom_r2": 0.8884484248154692,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.9380298037006687,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.7984754507273593,
|
| 61 |
+
"exrx_logd_mae": 0.36212028653133854,
|
| 62 |
+
"exrx_logd_rae": 0.44608595859368705,
|
| 63 |
+
"exrx_logd_r2": 0.7311684827473892,
|
| 64 |
+
"exrx_logd_spearman": 0.87768848650052,
|
| 65 |
+
"exrx_logd_kendall": 0.7223146291034408,
|
| 66 |
+
"exrx_ksol_mae": 0.317667404680225,
|
| 67 |
+
"exrx_ksol_rae": 0.5529054119739963,
|
| 68 |
+
"exrx_ksol_r2": 0.5522655276465058,
|
| 69 |
+
"exrx_ksol_spearman": 0.5846276428693467,
|
| 70 |
+
"exrx_ksol_kendall": 0.41144662242882923,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.3213684562133562,
|
| 72 |
+
"exrx_hlm_clint_rae": 0.87425450153688,
|
| 73 |
+
"exrx_hlm_clint_r2": 0.18293781402323173,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.614662952495972,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.4433782374017606,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.3848993812349421,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.9091694359026434,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.16228135076712147,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.554218728442841,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.3869543897469595,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.27366077033250696,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 0.7645344411769721,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": 0.33042756897639314,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.6654023775058645,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.4800773567683538,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.3611510206022764,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 0.7671568878067974,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": 0.2335646178862193,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.6606083541044315,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.47314875293791925,
|
| 91 |
+
"exrx_mppb_mae": 0.2100516557582982,
|
| 92 |
+
"exrx_mppb_rae": 0.6543387539257084,
|
| 93 |
+
"exrx_mppb_r2": 0.5202935232171635,
|
| 94 |
+
"exrx_mppb_spearman": 0.7231503207497318,
|
| 95 |
+
"exrx_mppb_kendall": 0.5349480472301392,
|
| 96 |
+
"exrx_mbpb_mae": 0.14712336479617555,
|
| 97 |
+
"exrx_mbpb_rae": 0.4184947213951253,
|
| 98 |
+
"exrx_mbpb_r2": 0.7295454863884263,
|
| 99 |
+
"exrx_mbpb_spearman": 0.8605952757629252,
|
| 100 |
+
"exrx_mbpb_kendall": 0.6863616493950384,
|
| 101 |
+
"exrx_mgmb_mae": 0.18673842217934472,
|
| 102 |
+
"exrx_mgmb_rae": 0.4931132827906152,
|
| 103 |
+
"exrx_mgmb_r2": 0.5786112632618768,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7735135509212138,
|
| 105 |
+
"exrx_mgmb_kendall": 0.6000831140382372,
|
| 106 |
+
"asap_hlm_mae": 0.3421921492648645,
|
| 107 |
+
"asap_hlm_rae": 0.6839017985123419,
|
| 108 |
+
"asap_hlm_r2": 0.4509372931948823,
|
| 109 |
+
"asap_hlm_spearman": 0.6945592856356942,
|
| 110 |
+
"asap_hlm_kendall": 0.5032692299705955,
|
| 111 |
+
"asap_ksol_mae": 0.1537157540777745,
|
| 112 |
+
"asap_ksol_rae": 0.8173493393909497,
|
| 113 |
+
"asap_ksol_r2": 0.14571656127449706,
|
| 114 |
+
"asap_ksol_spearman": 0.20020820071339926,
|
| 115 |
+
"asap_ksol_kendall": 0.13164202119592183,
|
| 116 |
+
"asap_logd_mae": 0.39749559988977895,
|
| 117 |
+
"asap_logd_rae": 0.5502397487127801,
|
| 118 |
+
"asap_logd_r2": 0.6779425687593679,
|
| 119 |
+
"asap_logd_spearman": 0.8326713635774011,
|
| 120 |
+
"asap_logd_kendall": 0.6609270626600154,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.1815216589738337,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.37922630835465326,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.8099745508955771,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.8333870322082296,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.6387798724144025,
|
| 126 |
+
"asap_mlm_mae": 0.415860206672833,
|
| 127 |
+
"asap_mlm_rae": 0.7465515287056197,
|
| 128 |
+
"asap_mlm_r2": 0.4062107476359812,
|
| 129 |
+
"asap_mlm_spearman": 0.6458060595888241,
|
| 130 |
+
"asap_mlm_kendall": 0.4585844834234599
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/logs/score/verifier.log
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
{"valid": 1.0, "qm9_ma_rae": 0.15290483922447118, "compas1d_ma_rae": 0.1351572655407973, "expansionrx_ma_rae": 0.6290709902559137, "asap_ma_rae": 0.6531489708935948}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/report.json
ADDED
|
@@ -0,0 +1,438 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"groups": {
|
| 3 |
+
"qm9_ma_rae": 0.15290483922447118,
|
| 4 |
+
"qm9_mean_spearman": 0.972509549923506,
|
| 5 |
+
"compas1d_ma_rae": 0.1351572655407973,
|
| 6 |
+
"compas1d_mean_spearman": 0.98632573078469,
|
| 7 |
+
"expansionrx_ma_rae": 0.6290709902559137,
|
| 8 |
+
"expansionrx_mean_spearman": 0.7198410760567948,
|
| 9 |
+
"asap_ma_rae": 0.6531489708935948,
|
| 10 |
+
"asap_mean_spearman": 0.6443403422242076
|
| 11 |
+
},
|
| 12 |
+
"tasks": {
|
| 13 |
+
"qm9dft_v2": {
|
| 14 |
+
"mae": 0.007728541498410766,
|
| 15 |
+
"rae": 0.2749826732596153,
|
| 16 |
+
"r2": 0.8614830797579742,
|
| 17 |
+
"spearman": 0.9340520646863769,
|
| 18 |
+
"kendall": 0.8162806157168093,
|
| 19 |
+
"n": 13377
|
| 20 |
+
},
|
| 21 |
+
"qm9dft_v2_alpha": {
|
| 22 |
+
"mae": 0.6244449682970111,
|
| 23 |
+
"rae": 0.11699716567323289,
|
| 24 |
+
"r2": 0.9720795294612915,
|
| 25 |
+
"spearman": 0.9876446478815559,
|
| 26 |
+
"kendall": 0.9229012228161901,
|
| 27 |
+
"n": 13377
|
| 28 |
+
},
|
| 29 |
+
"qm9dft_v2_cv": {
|
| 30 |
+
"mae": 0.23016512399165492,
|
| 31 |
+
"rae": 0.10881337317149962,
|
| 32 |
+
"r2": 0.9817990530264799,
|
| 33 |
+
"spearman": 0.9906680476029117,
|
| 34 |
+
"kendall": 0.9311490812908632,
|
| 35 |
+
"n": 13377
|
| 36 |
+
},
|
| 37 |
+
"qm9dft_v2_mu": {
|
| 38 |
+
"mae": 0.3491132050984738,
|
| 39 |
+
"rae": 0.2733965281540614,
|
| 40 |
+
"r2": 0.8459234345936965,
|
| 41 |
+
"spearman": 0.9424731056160023,
|
| 42 |
+
"kendall": 0.8128826654217529,
|
| 43 |
+
"n": 13377
|
| 44 |
+
},
|
| 45 |
+
"qm9dft_v2_r2": {
|
| 46 |
+
"mae": 9.327766161049876,
|
| 47 |
+
"rae": 0.07895068250349482,
|
| 48 |
+
"r2": 0.9860599439291061,
|
| 49 |
+
"spearman": 0.9914247328834567,
|
| 50 |
+
"kendall": 0.9502774748986246,
|
| 51 |
+
"n": 13377
|
| 52 |
+
},
|
| 53 |
+
"qm9dft_v2_zpve": {
|
| 54 |
+
"mae": 0.001372534823727506,
|
| 55 |
+
"rae": 0.06428861258492302,
|
| 56 |
+
"r2": 0.9884855645078976,
|
| 57 |
+
"spearman": 0.9887947008707324,
|
| 58 |
+
"kendall": 0.9307135830232279,
|
| 59 |
+
"n": 13377
|
| 60 |
+
},
|
| 61 |
+
"compas1d_aea": {
|
| 62 |
+
"mae": 0.02047833147674541,
|
| 63 |
+
"rae": 0.12529917784424052,
|
| 64 |
+
"r2": 0.8800443988204809,
|
| 65 |
+
"spearman": 0.9907173852520819,
|
| 66 |
+
"kendall": 0.935310819134588,
|
| 67 |
+
"n": 862
|
| 68 |
+
},
|
| 69 |
+
"compas1d_aip": {
|
| 70 |
+
"mae": 0.016580408932714615,
|
| 71 |
+
"rae": 0.11209468788859038,
|
| 72 |
+
"r2": 0.866822655960222,
|
| 73 |
+
"spearman": 0.9947309512899882,
|
| 74 |
+
"kendall": 0.9503640431016765,
|
| 75 |
+
"n": 862
|
| 76 |
+
},
|
| 77 |
+
"compas1d_disp": {
|
| 78 |
+
"mae": 0.01953505161094709,
|
| 79 |
+
"rae": 0.054992140752774525,
|
| 80 |
+
"r2": 0.9850037071931738,
|
| 81 |
+
"spearman": 0.9989207854659545,
|
| 82 |
+
"kendall": 0.9855117916356342,
|
| 83 |
+
"n": 862
|
| 84 |
+
},
|
| 85 |
+
"compas1d_dipmom": {
|
| 86 |
+
"mae": 0.02057457932216962,
|
| 87 |
+
"rae": 0.24824305567758373,
|
| 88 |
+
"r2": 0.9221027527224835,
|
| 89 |
+
"spearman": 0.9609338011307353,
|
| 90 |
+
"kendall": 0.8429351903888221,
|
| 91 |
+
"n": 862
|
| 92 |
+
},
|
| 93 |
+
"exrx_logd": {
|
| 94 |
+
"mae": 0.35898546224218963,
|
| 95 |
+
"rae": 0.44222425531425275,
|
| 96 |
+
"r2": 0.7475762534696626,
|
| 97 |
+
"spearman": 0.8834422699912489,
|
| 98 |
+
"kendall": 0.726090521065818,
|
| 99 |
+
"n": 2270
|
| 100 |
+
},
|
| 101 |
+
"exrx_ksol": {
|
| 102 |
+
"mae": 0.3266441047335155,
|
| 103 |
+
"rae": 0.5685295080191282,
|
| 104 |
+
"r2": 0.5529601187790327,
|
| 105 |
+
"spearman": 0.5933540131495088,
|
| 106 |
+
"kendall": 0.4161966125313691,
|
| 107 |
+
"n": 2170
|
| 108 |
+
},
|
| 109 |
+
"exrx_hlm_clint": {
|
| 110 |
+
"mae": 0.2953160519414668,
|
| 111 |
+
"rae": 0.8033812366902621,
|
| 112 |
+
"r2": 0.30665351588883205,
|
| 113 |
+
"spearman": 0.6261736957490746,
|
| 114 |
+
"kendall": 0.4534891491049404,
|
| 115 |
+
"n": 782
|
| 116 |
+
},
|
| 117 |
+
"exrx_mlm_clint": {
|
| 118 |
+
"mae": 0.3495838639716479,
|
| 119 |
+
"rae": 0.8257507803416445,
|
| 120 |
+
"r2": 0.307295593850318,
|
| 121 |
+
"spearman": 0.5813724629959627,
|
| 122 |
+
"kendall": 0.41103670116232116,
|
| 123 |
+
"n": 1170
|
| 124 |
+
},
|
| 125 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 126 |
+
"mae": 0.23964237219377954,
|
| 127 |
+
"rae": 0.66949620468028,
|
| 128 |
+
"r2": 0.48410972815958164,
|
| 129 |
+
"spearman": 0.7193483733075187,
|
| 130 |
+
"kendall": 0.5277001412141625,
|
| 131 |
+
"n": 1616
|
| 132 |
+
},
|
| 133 |
+
"exrx_caco_2_permeability_efflux": {
|
| 134 |
+
"mae": 0.32995391665973184,
|
| 135 |
+
"rae": 0.7008880091276358,
|
| 136 |
+
"r2": 0.37618595102492014,
|
| 137 |
+
"spearman": 0.6877186521461751,
|
| 138 |
+
"kendall": 0.49291970643501637,
|
| 139 |
+
"n": 1616
|
| 140 |
+
},
|
| 141 |
+
"exrx_mppb": {
|
| 142 |
+
"mae": 0.24124828170453613,
|
| 143 |
+
"rae": 0.7515203794389904,
|
| 144 |
+
"r2": 0.39882755014525084,
|
| 145 |
+
"spearman": 0.7510642865687881,
|
| 146 |
+
"kendall": 0.5614003447991787,
|
| 147 |
+
"n": 454
|
| 148 |
+
},
|
| 149 |
+
"exrx_mbpb": {
|
| 150 |
+
"mae": 0.15056774612606846,
|
| 151 |
+
"rae": 0.4282923181740536,
|
| 152 |
+
"r2": 0.7213645590441706,
|
| 153 |
+
"spearman": 0.8595417672956331,
|
| 154 |
+
"kendall": 0.6872292385982153,
|
| 155 |
+
"n": 451
|
| 156 |
+
},
|
| 157 |
+
"exrx_mgmb": {
|
| 158 |
+
"mae": 0.17857491911363962,
|
| 159 |
+
"rae": 0.47155622051697693,
|
| 160 |
+
"r2": 0.6054846105271472,
|
| 161 |
+
"spearman": 0.7765541633072441,
|
| 162 |
+
"kendall": 0.6109782905627449,
|
| 163 |
+
"n": 209
|
| 164 |
+
},
|
| 165 |
+
"asap_hlm": {
|
| 166 |
+
"mae": 0.37818060673442794,
|
| 167 |
+
"rae": 0.755827968770762,
|
| 168 |
+
"r2": 0.3750437941104712,
|
| 169 |
+
"spearman": 0.6222263713661645,
|
| 170 |
+
"kendall": 0.4294387317972169,
|
| 171 |
+
"n": 104
|
| 172 |
+
},
|
| 173 |
+
"asap_ksol": {
|
| 174 |
+
"mae": 0.15356811994162206,
|
| 175 |
+
"rae": 0.8165643277024621,
|
| 176 |
+
"r2": 0.18651276468228595,
|
| 177 |
+
"spearman": 0.2497820371511434,
|
| 178 |
+
"kendall": 0.16663912818489265,
|
| 179 |
+
"n": 108
|
| 180 |
+
},
|
| 181 |
+
"asap_logd": {
|
| 182 |
+
"mae": 0.3753868895150274,
|
| 183 |
+
"rae": 0.5196354068173222,
|
| 184 |
+
"r2": 0.7167781299431997,
|
| 185 |
+
"spearman": 0.8863710771229861,
|
| 186 |
+
"kendall": 0.7251188115552982,
|
| 187 |
+
"n": 122
|
| 188 |
+
},
|
| 189 |
+
"asap_mdr1_mdckii": {
|
| 190 |
+
"mae": 0.21837197608366224,
|
| 191 |
+
"rae": 0.45621221625269104,
|
| 192 |
+
"r2": 0.7510418338399831,
|
| 193 |
+
"spearman": 0.7884222337496664,
|
| 194 |
+
"kendall": 0.5796612087819084,
|
| 195 |
+
"n": 122
|
| 196 |
+
},
|
| 197 |
+
"asap_mlm": {
|
| 198 |
+
"mae": 0.3996800475968707,
|
| 199 |
+
"rae": 0.7175049349247368,
|
| 200 |
+
"r2": 0.43376919048796947,
|
| 201 |
+
"spearman": 0.6748999917310775,
|
| 202 |
+
"kendall": 0.48794850715071714,
|
| 203 |
+
"n": 120
|
| 204 |
+
}
|
| 205 |
+
},
|
| 206 |
+
"group_tasks": {
|
| 207 |
+
"qm9": [
|
| 208 |
+
"qm9dft_v2",
|
| 209 |
+
"qm9dft_v2_alpha",
|
| 210 |
+
"qm9dft_v2_cv",
|
| 211 |
+
"qm9dft_v2_mu",
|
| 212 |
+
"qm9dft_v2_r2",
|
| 213 |
+
"qm9dft_v2_zpve"
|
| 214 |
+
],
|
| 215 |
+
"compas1d": [
|
| 216 |
+
"compas1d_aea",
|
| 217 |
+
"compas1d_aip",
|
| 218 |
+
"compas1d_disp",
|
| 219 |
+
"compas1d_dipmom"
|
| 220 |
+
],
|
| 221 |
+
"expansionrx": [
|
| 222 |
+
"exrx_logd",
|
| 223 |
+
"exrx_ksol",
|
| 224 |
+
"exrx_hlm_clint",
|
| 225 |
+
"exrx_mlm_clint",
|
| 226 |
+
"exrx_caco_2_permeability_papp_a_b",
|
| 227 |
+
"exrx_caco_2_permeability_efflux",
|
| 228 |
+
"exrx_mppb",
|
| 229 |
+
"exrx_mbpb",
|
| 230 |
+
"exrx_mgmb"
|
| 231 |
+
],
|
| 232 |
+
"asap": [
|
| 233 |
+
"asap_hlm",
|
| 234 |
+
"asap_ksol",
|
| 235 |
+
"asap_logd",
|
| 236 |
+
"asap_mdr1_mdckii",
|
| 237 |
+
"asap_mlm"
|
| 238 |
+
]
|
| 239 |
+
},
|
| 240 |
+
"encoder_check": {
|
| 241 |
+
"arch": "unimol2_compact128_poolnorm_82M",
|
| 242 |
+
"user_dir": "user_dir",
|
| 243 |
+
"encoder_parameters": 82005488,
|
| 244 |
+
"max_parameters": 90000000,
|
| 245 |
+
"missing_keys": [],
|
| 246 |
+
"n_missing": 0,
|
| 247 |
+
"shape_mismatch": [],
|
| 248 |
+
"n_shape_mismatch": 0,
|
| 249 |
+
"unused_checkpoint_keys": 24,
|
| 250 |
+
"ok": true
|
| 251 |
+
},
|
| 252 |
+
"fine_tunes": {
|
| 253 |
+
"encoder": "/workspace/mpt-verifier/package",
|
| 254 |
+
"gpus": [
|
| 255 |
+
"GPU-0b78f97a-70e7-8cf5-86f1-0300bd335610",
|
| 256 |
+
"GPU-bc30f80b-6959-49f9-db38-1d060f26c4aa",
|
| 257 |
+
"GPU-6f132b78-3479-953b-ffe0-73e455813cdb",
|
| 258 |
+
"GPU-f2375969-8158-1811-2c13-22b288f90e6a",
|
| 259 |
+
"GPU-aa7a7cef-cd8d-aefb-6c92-902bde43b032",
|
| 260 |
+
"GPU-25c9bd74-1a2a-b189-96c2-ec9b2252bac6",
|
| 261 |
+
"GPU-3e06590e-d467-6f30-fabc-74ef8f2af43b",
|
| 262 |
+
"GPU-5ff4878e-b6ae-b569-87f6-78cae3585ae2"
|
| 263 |
+
],
|
| 264 |
+
"slots": 3,
|
| 265 |
+
"minutes": 10.17,
|
| 266 |
+
"tasks": {
|
| 267 |
+
"exrx_mgmb": {
|
| 268 |
+
"attempts": 1,
|
| 269 |
+
"exit": 0,
|
| 270 |
+
"ok": true,
|
| 271 |
+
"gpu": "GPU-6f132b78-3479-953b-ffe0-73e455813cdb",
|
| 272 |
+
"minutes": 1.4
|
| 273 |
+
},
|
| 274 |
+
"asap_hlm": {
|
| 275 |
+
"attempts": 1,
|
| 276 |
+
"exit": 0,
|
| 277 |
+
"ok": true,
|
| 278 |
+
"gpu": "GPU-f2375969-8158-1811-2c13-22b288f90e6a",
|
| 279 |
+
"minutes": 1.49
|
| 280 |
+
},
|
| 281 |
+
"asap_logd": {
|
| 282 |
+
"attempts": 1,
|
| 283 |
+
"exit": 0,
|
| 284 |
+
"ok": true,
|
| 285 |
+
"gpu": "GPU-25c9bd74-1a2a-b189-96c2-ec9b2252bac6",
|
| 286 |
+
"minutes": 1.57
|
| 287 |
+
},
|
| 288 |
+
"asap_ksol": {
|
| 289 |
+
"attempts": 1,
|
| 290 |
+
"exit": 0,
|
| 291 |
+
"ok": true,
|
| 292 |
+
"gpu": "GPU-aa7a7cef-cd8d-aefb-6c92-902bde43b032",
|
| 293 |
+
"minutes": 1.58
|
| 294 |
+
},
|
| 295 |
+
"asap_mlm": {
|
| 296 |
+
"attempts": 1,
|
| 297 |
+
"exit": 0,
|
| 298 |
+
"ok": true,
|
| 299 |
+
"gpu": "GPU-5ff4878e-b6ae-b569-87f6-78cae3585ae2",
|
| 300 |
+
"minutes": 1.58
|
| 301 |
+
},
|
| 302 |
+
"asap_mdr1_mdckii": {
|
| 303 |
+
"attempts": 1,
|
| 304 |
+
"exit": 0,
|
| 305 |
+
"ok": true,
|
| 306 |
+
"gpu": "GPU-3e06590e-d467-6f30-fabc-74ef8f2af43b",
|
| 307 |
+
"minutes": 1.75
|
| 308 |
+
},
|
| 309 |
+
"exrx_mbpb": {
|
| 310 |
+
"attempts": 1,
|
| 311 |
+
"exit": 0,
|
| 312 |
+
"ok": true,
|
| 313 |
+
"gpu": "GPU-bc30f80b-6959-49f9-db38-1d060f26c4aa",
|
| 314 |
+
"minutes": 2.55
|
| 315 |
+
},
|
| 316 |
+
"exrx_mppb": {
|
| 317 |
+
"attempts": 1,
|
| 318 |
+
"exit": 0,
|
| 319 |
+
"ok": true,
|
| 320 |
+
"gpu": "GPU-0b78f97a-70e7-8cf5-86f1-0300bd335610",
|
| 321 |
+
"minutes": 3.06
|
| 322 |
+
},
|
| 323 |
+
"exrx_caco_2_permeability_papp_a_b": {
|
| 324 |
+
"attempts": 1,
|
| 325 |
+
"exit": 0,
|
| 326 |
+
"ok": true,
|
| 327 |
+
"gpu": "GPU-3e06590e-d467-6f30-fabc-74ef8f2af43b",
|
| 328 |
+
"minutes": 4.26
|
| 329 |
+
},
|
| 330 |
+
"exrx_caco_2_permeability_efflux": {
|
| 331 |
+
"attempts": 1,
|
| 332 |
+
"exit": 0,
|
| 333 |
+
"ok": true,
|
| 334 |
+
"gpu": "GPU-5ff4878e-b6ae-b569-87f6-78cae3585ae2",
|
| 335 |
+
"minutes": 4.3
|
| 336 |
+
},
|
| 337 |
+
"exrx_hlm_clint": {
|
| 338 |
+
"attempts": 1,
|
| 339 |
+
"exit": 0,
|
| 340 |
+
"ok": true,
|
| 341 |
+
"gpu": "GPU-aa7a7cef-cd8d-aefb-6c92-902bde43b032",
|
| 342 |
+
"minutes": 5.89
|
| 343 |
+
},
|
| 344 |
+
"exrx_mlm_clint": {
|
| 345 |
+
"attempts": 1,
|
| 346 |
+
"exit": 0,
|
| 347 |
+
"ok": true,
|
| 348 |
+
"gpu": "GPU-25c9bd74-1a2a-b189-96c2-ec9b2252bac6",
|
| 349 |
+
"minutes": 6.65
|
| 350 |
+
},
|
| 351 |
+
"exrx_logd": {
|
| 352 |
+
"attempts": 1,
|
| 353 |
+
"exit": 0,
|
| 354 |
+
"ok": true,
|
| 355 |
+
"gpu": "GPU-6f132b78-3479-953b-ffe0-73e455813cdb",
|
| 356 |
+
"minutes": 7.42
|
| 357 |
+
},
|
| 358 |
+
"exrx_ksol": {
|
| 359 |
+
"attempts": 1,
|
| 360 |
+
"exit": 0,
|
| 361 |
+
"ok": true,
|
| 362 |
+
"gpu": "GPU-f2375969-8158-1811-2c13-22b288f90e6a",
|
| 363 |
+
"minutes": 7.66
|
| 364 |
+
},
|
| 365 |
+
"compas1d_aip": {
|
| 366 |
+
"attempts": 1,
|
| 367 |
+
"exit": 0,
|
| 368 |
+
"ok": true,
|
| 369 |
+
"gpu": "GPU-5ff4878e-b6ae-b569-87f6-78cae3585ae2",
|
| 370 |
+
"minutes": 8.78
|
| 371 |
+
},
|
| 372 |
+
"compas1d_aea": {
|
| 373 |
+
"attempts": 1,
|
| 374 |
+
"exit": 0,
|
| 375 |
+
"ok": true,
|
| 376 |
+
"gpu": "GPU-3e06590e-d467-6f30-fabc-74ef8f2af43b",
|
| 377 |
+
"minutes": 8.79
|
| 378 |
+
},
|
| 379 |
+
"compas1d_dipmom": {
|
| 380 |
+
"attempts": 1,
|
| 381 |
+
"exit": 0,
|
| 382 |
+
"ok": true,
|
| 383 |
+
"gpu": "GPU-bc30f80b-6959-49f9-db38-1d060f26c4aa",
|
| 384 |
+
"minutes": 9.0
|
| 385 |
+
},
|
| 386 |
+
"compas1d_disp": {
|
| 387 |
+
"attempts": 1,
|
| 388 |
+
"exit": 0,
|
| 389 |
+
"ok": true,
|
| 390 |
+
"gpu": "GPU-0b78f97a-70e7-8cf5-86f1-0300bd335610",
|
| 391 |
+
"minutes": 9.09
|
| 392 |
+
},
|
| 393 |
+
"qm9dft_v2_r2": {
|
| 394 |
+
"attempts": 1,
|
| 395 |
+
"exit": 0,
|
| 396 |
+
"ok": true,
|
| 397 |
+
"gpu": "GPU-aa7a7cef-cd8d-aefb-6c92-902bde43b032",
|
| 398 |
+
"minutes": 9.58
|
| 399 |
+
},
|
| 400 |
+
"qm9dft_v2_cv": {
|
| 401 |
+
"attempts": 1,
|
| 402 |
+
"exit": 0,
|
| 403 |
+
"ok": true,
|
| 404 |
+
"gpu": "GPU-6f132b78-3479-953b-ffe0-73e455813cdb",
|
| 405 |
+
"minutes": 9.62
|
| 406 |
+
},
|
| 407 |
+
"qm9dft_v2_mu": {
|
| 408 |
+
"attempts": 1,
|
| 409 |
+
"exit": 0,
|
| 410 |
+
"ok": true,
|
| 411 |
+
"gpu": "GPU-f2375969-8158-1811-2c13-22b288f90e6a",
|
| 412 |
+
"minutes": 9.66
|
| 413 |
+
},
|
| 414 |
+
"qm9dft_v2_zpve": {
|
| 415 |
+
"attempts": 1,
|
| 416 |
+
"exit": 0,
|
| 417 |
+
"ok": true,
|
| 418 |
+
"gpu": "GPU-25c9bd74-1a2a-b189-96c2-ec9b2252bac6",
|
| 419 |
+
"minutes": 9.66
|
| 420 |
+
},
|
| 421 |
+
"qm9dft_v2_alpha": {
|
| 422 |
+
"attempts": 1,
|
| 423 |
+
"exit": 0,
|
| 424 |
+
"ok": true,
|
| 425 |
+
"gpu": "GPU-bc30f80b-6959-49f9-db38-1d060f26c4aa",
|
| 426 |
+
"minutes": 10.03
|
| 427 |
+
},
|
| 428 |
+
"qm9dft_v2": {
|
| 429 |
+
"attempts": 1,
|
| 430 |
+
"exit": 0,
|
| 431 |
+
"ok": true,
|
| 432 |
+
"gpu": "GPU-0b78f97a-70e7-8cf5-86f1-0300bd335610",
|
| 433 |
+
"minutes": 10.17
|
| 434 |
+
}
|
| 435 |
+
},
|
| 436 |
+
"failed": []
|
| 437 |
+
}
|
| 438 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/evaluations/S012/reward.json
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"valid": 1.0,
|
| 3 |
+
"qm9_ma_rae": 0.15290483922447118,
|
| 4 |
+
"qm9_mean_spearman": 0.972509549923506,
|
| 5 |
+
"compas1d_ma_rae": 0.1351572655407973,
|
| 6 |
+
"compas1d_mean_spearman": 0.98632573078469,
|
| 7 |
+
"expansionrx_ma_rae": 0.6290709902559137,
|
| 8 |
+
"expansionrx_mean_spearman": 0.7198410760567948,
|
| 9 |
+
"asap_ma_rae": 0.6531489708935948,
|
| 10 |
+
"asap_mean_spearman": 0.6443403422242076,
|
| 11 |
+
"qm9dft_v2_mae": 0.007728541498410766,
|
| 12 |
+
"qm9dft_v2_rae": 0.2749826732596153,
|
| 13 |
+
"qm9dft_v2_r2": 0.8614830797579742,
|
| 14 |
+
"qm9dft_v2_spearman": 0.9340520646863769,
|
| 15 |
+
"qm9dft_v2_kendall": 0.8162806157168093,
|
| 16 |
+
"qm9dft_v2_alpha_mae": 0.6244449682970111,
|
| 17 |
+
"qm9dft_v2_alpha_rae": 0.11699716567323289,
|
| 18 |
+
"qm9dft_v2_alpha_r2": 0.9720795294612915,
|
| 19 |
+
"qm9dft_v2_alpha_spearman": 0.9876446478815559,
|
| 20 |
+
"qm9dft_v2_alpha_kendall": 0.9229012228161901,
|
| 21 |
+
"qm9dft_v2_cv_mae": 0.23016512399165492,
|
| 22 |
+
"qm9dft_v2_cv_rae": 0.10881337317149962,
|
| 23 |
+
"qm9dft_v2_cv_r2": 0.9817990530264799,
|
| 24 |
+
"qm9dft_v2_cv_spearman": 0.9906680476029117,
|
| 25 |
+
"qm9dft_v2_cv_kendall": 0.9311490812908632,
|
| 26 |
+
"qm9dft_v2_mu_mae": 0.3491132050984738,
|
| 27 |
+
"qm9dft_v2_mu_rae": 0.2733965281540614,
|
| 28 |
+
"qm9dft_v2_mu_r2": 0.8459234345936965,
|
| 29 |
+
"qm9dft_v2_mu_spearman": 0.9424731056160023,
|
| 30 |
+
"qm9dft_v2_mu_kendall": 0.8128826654217529,
|
| 31 |
+
"qm9dft_v2_r2_mae": 9.327766161049876,
|
| 32 |
+
"qm9dft_v2_r2_rae": 0.07895068250349482,
|
| 33 |
+
"qm9dft_v2_r2_r2": 0.9860599439291061,
|
| 34 |
+
"qm9dft_v2_r2_spearman": 0.9914247328834567,
|
| 35 |
+
"qm9dft_v2_r2_kendall": 0.9502774748986246,
|
| 36 |
+
"qm9dft_v2_zpve_mae": 0.001372534823727506,
|
| 37 |
+
"qm9dft_v2_zpve_rae": 0.06428861258492302,
|
| 38 |
+
"qm9dft_v2_zpve_r2": 0.9884855645078976,
|
| 39 |
+
"qm9dft_v2_zpve_spearman": 0.9887947008707324,
|
| 40 |
+
"qm9dft_v2_zpve_kendall": 0.9307135830232279,
|
| 41 |
+
"compas1d_aea_mae": 0.02047833147674541,
|
| 42 |
+
"compas1d_aea_rae": 0.12529917784424052,
|
| 43 |
+
"compas1d_aea_r2": 0.8800443988204809,
|
| 44 |
+
"compas1d_aea_spearman": 0.9907173852520819,
|
| 45 |
+
"compas1d_aea_kendall": 0.935310819134588,
|
| 46 |
+
"compas1d_aip_mae": 0.016580408932714615,
|
| 47 |
+
"compas1d_aip_rae": 0.11209468788859038,
|
| 48 |
+
"compas1d_aip_r2": 0.866822655960222,
|
| 49 |
+
"compas1d_aip_spearman": 0.9947309512899882,
|
| 50 |
+
"compas1d_aip_kendall": 0.9503640431016765,
|
| 51 |
+
"compas1d_disp_mae": 0.01953505161094709,
|
| 52 |
+
"compas1d_disp_rae": 0.054992140752774525,
|
| 53 |
+
"compas1d_disp_r2": 0.9850037071931738,
|
| 54 |
+
"compas1d_disp_spearman": 0.9989207854659545,
|
| 55 |
+
"compas1d_disp_kendall": 0.9855117916356342,
|
| 56 |
+
"compas1d_dipmom_mae": 0.02057457932216962,
|
| 57 |
+
"compas1d_dipmom_rae": 0.24824305567758373,
|
| 58 |
+
"compas1d_dipmom_r2": 0.9221027527224835,
|
| 59 |
+
"compas1d_dipmom_spearman": 0.9609338011307353,
|
| 60 |
+
"compas1d_dipmom_kendall": 0.8429351903888221,
|
| 61 |
+
"exrx_logd_mae": 0.35898546224218963,
|
| 62 |
+
"exrx_logd_rae": 0.44222425531425275,
|
| 63 |
+
"exrx_logd_r2": 0.7475762534696626,
|
| 64 |
+
"exrx_logd_spearman": 0.8834422699912489,
|
| 65 |
+
"exrx_logd_kendall": 0.726090521065818,
|
| 66 |
+
"exrx_ksol_mae": 0.3266441047335155,
|
| 67 |
+
"exrx_ksol_rae": 0.5685295080191282,
|
| 68 |
+
"exrx_ksol_r2": 0.5529601187790327,
|
| 69 |
+
"exrx_ksol_spearman": 0.5933540131495088,
|
| 70 |
+
"exrx_ksol_kendall": 0.4161966125313691,
|
| 71 |
+
"exrx_hlm_clint_mae": 0.2953160519414668,
|
| 72 |
+
"exrx_hlm_clint_rae": 0.8033812366902621,
|
| 73 |
+
"exrx_hlm_clint_r2": 0.30665351588883205,
|
| 74 |
+
"exrx_hlm_clint_spearman": 0.6261736957490746,
|
| 75 |
+
"exrx_hlm_clint_kendall": 0.4534891491049404,
|
| 76 |
+
"exrx_mlm_clint_mae": 0.3495838639716479,
|
| 77 |
+
"exrx_mlm_clint_rae": 0.8257507803416445,
|
| 78 |
+
"exrx_mlm_clint_r2": 0.307295593850318,
|
| 79 |
+
"exrx_mlm_clint_spearman": 0.5813724629959627,
|
| 80 |
+
"exrx_mlm_clint_kendall": 0.41103670116232116,
|
| 81 |
+
"exrx_caco_2_permeability_papp_a_b_mae": 0.23964237219377954,
|
| 82 |
+
"exrx_caco_2_permeability_papp_a_b_rae": 0.66949620468028,
|
| 83 |
+
"exrx_caco_2_permeability_papp_a_b_r2": 0.48410972815958164,
|
| 84 |
+
"exrx_caco_2_permeability_papp_a_b_spearman": 0.7193483733075187,
|
| 85 |
+
"exrx_caco_2_permeability_papp_a_b_kendall": 0.5277001412141625,
|
| 86 |
+
"exrx_caco_2_permeability_efflux_mae": 0.32995391665973184,
|
| 87 |
+
"exrx_caco_2_permeability_efflux_rae": 0.7008880091276358,
|
| 88 |
+
"exrx_caco_2_permeability_efflux_r2": 0.37618595102492014,
|
| 89 |
+
"exrx_caco_2_permeability_efflux_spearman": 0.6877186521461751,
|
| 90 |
+
"exrx_caco_2_permeability_efflux_kendall": 0.49291970643501637,
|
| 91 |
+
"exrx_mppb_mae": 0.24124828170453613,
|
| 92 |
+
"exrx_mppb_rae": 0.7515203794389904,
|
| 93 |
+
"exrx_mppb_r2": 0.39882755014525084,
|
| 94 |
+
"exrx_mppb_spearman": 0.7510642865687881,
|
| 95 |
+
"exrx_mppb_kendall": 0.5614003447991787,
|
| 96 |
+
"exrx_mbpb_mae": 0.15056774612606846,
|
| 97 |
+
"exrx_mbpb_rae": 0.4282923181740536,
|
| 98 |
+
"exrx_mbpb_r2": 0.7213645590441706,
|
| 99 |
+
"exrx_mbpb_spearman": 0.8595417672956331,
|
| 100 |
+
"exrx_mbpb_kendall": 0.6872292385982153,
|
| 101 |
+
"exrx_mgmb_mae": 0.17857491911363962,
|
| 102 |
+
"exrx_mgmb_rae": 0.47155622051697693,
|
| 103 |
+
"exrx_mgmb_r2": 0.6054846105271472,
|
| 104 |
+
"exrx_mgmb_spearman": 0.7765541633072441,
|
| 105 |
+
"exrx_mgmb_kendall": 0.6109782905627449,
|
| 106 |
+
"asap_hlm_mae": 0.37818060673442794,
|
| 107 |
+
"asap_hlm_rae": 0.755827968770762,
|
| 108 |
+
"asap_hlm_r2": 0.3750437941104712,
|
| 109 |
+
"asap_hlm_spearman": 0.6222263713661645,
|
| 110 |
+
"asap_hlm_kendall": 0.4294387317972169,
|
| 111 |
+
"asap_ksol_mae": 0.15356811994162206,
|
| 112 |
+
"asap_ksol_rae": 0.8165643277024621,
|
| 113 |
+
"asap_ksol_r2": 0.18651276468228595,
|
| 114 |
+
"asap_ksol_spearman": 0.2497820371511434,
|
| 115 |
+
"asap_ksol_kendall": 0.16663912818489265,
|
| 116 |
+
"asap_logd_mae": 0.3753868895150274,
|
| 117 |
+
"asap_logd_rae": 0.5196354068173222,
|
| 118 |
+
"asap_logd_r2": 0.7167781299431997,
|
| 119 |
+
"asap_logd_spearman": 0.8863710771229861,
|
| 120 |
+
"asap_logd_kendall": 0.7251188115552982,
|
| 121 |
+
"asap_mdr1_mdckii_mae": 0.21837197608366224,
|
| 122 |
+
"asap_mdr1_mdckii_rae": 0.45621221625269104,
|
| 123 |
+
"asap_mdr1_mdckii_r2": 0.7510418338399831,
|
| 124 |
+
"asap_mdr1_mdckii_spearman": 0.7884222337496664,
|
| 125 |
+
"asap_mdr1_mdckii_kendall": 0.5796612087819084,
|
| 126 |
+
"asap_mlm_mae": 0.3996800475968707,
|
| 127 |
+
"asap_mlm_rae": 0.7175049349247368,
|
| 128 |
+
"asap_mlm_r2": 0.43376919048796947,
|
| 129 |
+
"asap_mlm_spearman": 0.6748999917310775,
|
| 130 |
+
"asap_mlm_kendall": 0.48794850715071714
|
| 131 |
+
}
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/index.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/logs/sessions/2026/10/23/rollout-2026-10-23T02-46-01-01a166a6-abe0-71b1-9752-eeb1eb2f7398.jsonl
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2b8ded397edcc93d52367e5b7ecd887fae6501cbe84be6f849139fdae5266819
|
| 3 |
+
size 172434191
|
tasks/molecular-pretraining-transfer/molecular-pretraining-transfer-astra-xhigh-1h100-48h-20261023a/submissions/S006/encoder.json
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"arch": "unimol2_factored_84M",
|
| 3 |
+
"description": "from /workspace/research/denoise3d/ckpt/checkpoint_4_7000.pt",
|
| 4 |
+
"user_dir": "user_dir"
|
| 5 |
+
}
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-000.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:846e444e3acd3009c6c7e9b398d5a0ee87068d06e1db2f6a15c68f92009ac19c
|
| 3 |
+
size 14016991
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-001.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2da2807d97b1f7bd1a80fb83900b422c3c2506c0fedcfd026f2c370f0ac3c56b
|
| 3 |
+
size 13996305
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-002.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:3307521d211db1570db863657f95bbdcd561ebbe315f3e737254f6c306e1c40e
|
| 3 |
+
size 14013432
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-003.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2f35c570e3e07550adefe9c173fb315d59142e7173de35e86eafa0384433e655
|
| 3 |
+
size 13994262
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-004.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:17bee564990fd08241179819891ee17c074722d94b8efc5bb22a5d2c38584cb4
|
| 3 |
+
size 13989256
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-005.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:faa90f1033172c17763c66e4f1b21a68e0ca66218d93729f29d4e2361cee8668
|
| 3 |
+
size 14027960
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-006.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b0b113cf6beb6e470abadc90fa4ff10986d72ae7e19e126b38dc255f74552c7a
|
| 3 |
+
size 14018509
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S001/replay/spectra/case-007.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1478fde7bc906e258a6ad74532a846b24b1a8c7820d881b66d7f7bc95c5a63b2
|
| 3 |
+
size 14014667
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-000.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:59baf9a2866571bc04f27384d312bf44407a01ed60008f0145a4687f18385a58
|
| 3 |
+
size 14004246
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-001.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:cfdb95f911246afa0e21db990003201dee4a011229c3659d0e454e8f5433fd6f
|
| 3 |
+
size 13979315
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-002.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1dc16ceacd7417405a7fe38bb9f3b878dea6a65b3073aade9359d6b56bef9001
|
| 3 |
+
size 14002448
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-003.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:bfa4e3f56dc44fa0b13252d0256c4fabeea236213cb94edcf7f9e8925d88ba8d
|
| 3 |
+
size 13986013
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-004.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:011aa2af6170bdcdfbf0ba2a9617cf0ee4efadd42ae7d3621df74ce0cfd0dc6e
|
| 3 |
+
size 13981108
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-005.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:eea3755e5507f5cbd9038fc4e0227783c377a2289088007c74f37f89ed833e03
|
| 3 |
+
size 14019189
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-006.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a9515484fa69de3ddae41721b4d28e927b203152a8030b89b9741c94add30647
|
| 3 |
+
size 14009690
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S002/replay/spectra/case-007.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:57439e64052695d8acd2e87c902cb14a8028dfa8cd6b92bc990c657ac2b21077
|
| 3 |
+
size 14003866
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-000.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:65a13f1f62a153b7b1114180ba2d764c2ad31b80404d56ce3065ef3bb4ae4e9c
|
| 3 |
+
size 13977346
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-001.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:5a540f40e25cc27cf5696d98012ff8f77ff42a3deff1dc3f7446ad6607abac9f
|
| 3 |
+
size 13943756
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-002.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:e515dd3c780fe8ee0a26505384ac57fb3c2d0494a39f383c675009535489bb45
|
| 3 |
+
size 13976260
|
tasks/probabilistic-global-weather/probabilistic-global-weather-astra-xhigh-1h100-48h-20261024f/evaluations/S003/replay/spectra/case-003.json
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ed84b83095547c942f670f0eb415ef40ae4c6ed3449ea4b9ce188b7ca5a4b404
|
| 3 |
+
size 13966235
|