From cbcfae744b98f8f5abded41709b9c117040c2ff3 Mon Sep 17 00:00:00 2001 From: "nepo1y@gmail.com" Date: Wed, 24 Mar 2021 10:59:55 +0000 Subject: [PATCH 01/35] test --- test.txt | 1 + 1 file changed, 1 insertion(+) create mode 100644 test.txt diff --git a/test.txt b/test.txt new file mode 100644 index 0000000..45b983b --- /dev/null +++ b/test.txt @@ -0,0 +1 @@ +hi From 12bfac86f19356464ef16badd857111478665e72 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 11:16:59 +0000 Subject: [PATCH 02/35] task_3 predictions --- task_3_predictions.csv | 3363 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 3363 insertions(+) create mode 100644 task_3_predictions.csv diff --git a/task_3_predictions.csv b/task_3_predictions.csv new file mode 100644 index 0000000..cd7f31b --- /dev/null +++ b/task_3_predictions.csv @@ -0,0 +1,3363 @@ +8.065880621167917042e+00 +8.012659447146463165e+00 +8.084800710254652856e+00 +7.740879654359344997e+00 +8.867027548655277869e+00 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+7.259294639917785119e+00 +7.903918747446809334e+00 +8.066789022526778652e+00 +8.509321178120508478e+00 +7.864252138751707477e+00 +8.049444052763725210e+00 +8.533896255176088630e+00 +7.439045837429489438e+00 +7.026022050318001533e+00 +6.723671655530274904e+00 +7.861686076508653365e+00 +6.213349092031934973e+00 +7.861041162985255681e+00 +7.815653389876999313e+00 From 9765c285ac4bff01c659db6d979aca3b09439c82 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 11:55:51 +0000 Subject: [PATCH 03/35] task_1 predictions --- task_1_predictions.csv | 13449 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 13449 insertions(+) create mode 100644 task_1_predictions.csv diff --git a/task_1_predictions.csv b/task_1_predictions.csv new file mode 100644 index 0000000..585ed42 --- /dev/null +++ b/task_1_predictions.csv @@ -0,0 +1,13449 @@ +1.358489897871523855e+00 +1.166664645302027736e+00 +1.418961158713973436e+00 +1.346646817442802568e+00 +1.336387627348421425e+00 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+1.529527187230200314e+00 +1.654155953532767676e+00 +1.291642483817534659e+00 +2.424241420726692908e+00 +1.411968644448159393e+00 +2.157724480860966576e+00 +1.401408621489964368e+00 +1.398827995763757270e+00 +1.555145573445010143e+00 +1.532899219100677390e+00 +1.528517016846899557e+00 +1.423656670264349833e+00 +1.227974800956495915e+00 +2.041725657536383576e+00 +1.445350201995633910e+00 +1.637507069757626610e+00 +1.729319140127207888e+00 +1.312785306283839271e+00 +1.362014783508523452e+00 +1.424236376677438631e+00 +1.487550479443874973e+00 +1.515586783607342003e+00 +1.232998291618462527e+00 +1.602038329946258610e+00 +1.617506448773314620e+00 +1.859131070132493901e+00 +1.030077549906348144e+00 +1.478541810670170209e+00 +1.317167119020382193e+00 +1.554574399088848979e+00 From 8bf210cd417cb1c679a495cc79b27fb1c9083dbe Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 12:12:56 +0000 Subject: [PATCH 04/35] task_1 predictions --- task_1_predictions.csv | 16812 ++++++++------------------------------- 1 file changed, 3363 insertions(+), 13449 deletions(-) diff --git a/task_1_predictions.csv b/task_1_predictions.csv index 585ed42..47aea2c 100644 --- a/task_1_predictions.csv +++ b/task_1_predictions.csv @@ -1,13449 +1,3363 @@ -1.358489897871523855e+00 -1.166664645302027736e+00 -1.418961158713973436e+00 -1.346646817442802568e+00 -1.336387627348421425e+00 -1.420040629772652885e+00 -1.540358274009717476e+00 -1.422738547305474555e+00 -1.407524592152015863e+00 -1.450233970637794023e+00 -1.328003346062021528e+00 -1.285236446836517388e+00 -1.441448868575695430e+00 -1.432051726890244181e+00 -1.336378676517191000e+00 -1.427569226674914260e+00 -1.543661931478077953e+00 -1.647716176461800686e+00 -1.143984260104054185e+00 -1.459567335938189547e+00 -1.118408609706744716e+00 -2.015242940538985561e+00 -1.646008160314603730e+00 -1.554767079493799331e+00 -1.184969964125086817e+00 -1.467320276706135074e+00 -1.267627919514367152e+00 -1.448184662761574204e+00 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+1.688746374790279559e+00 +1.635595563470245262e+00 +1.461810591084560018e+00 +1.259747825689187639e+00 +1.279931289898884605e+00 +1.828129876332645232e+00 +1.823561902328713513e+00 +1.516864684820784070e+00 +1.157413869811267926e+00 +1.839288740652139875e+00 +1.816115848422334311e+00 +1.434766872439637853e+00 +1.458692453707519876e+00 +1.358085046480887570e+00 +1.523409673023313537e+00 +1.319859815119261315e+00 +1.463059641479548478e+00 +1.238700684807447328e+00 +1.262763889529545214e+00 +1.507636746881291012e+00 +1.493985295993566442e+00 +2.593615966058650635e+00 +1.715414443957188784e+00 +1.301331798252955751e+00 +1.502514312606171520e+00 +2.194291948571270634e+00 From cc1134ec66289cfda8dbbfdd5c3aace553d5c62c Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 12:22:19 +0000 Subject: [PATCH 05/35] task_4 predictions --- task_4_predictions.csv | 3363 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 3363 insertions(+) create mode 100644 task_4_predictions.csv 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+13.148713 +9.687278 +12.806803 +29.92487 +2.1973503 +17.830536 +19.69974 +17.33309 +12.841353 +19.633371 +29.14201 +13.076763 +27.032265 +11.573688 +9.896018 +5.571145 +44.069496 +24.14621 +14.899237 +13.348662 +13.686559 +7.394233 +11.631091 +27.559223 +9.559814 +0.030479282 +1.7708423 +11.85981 +9.557762 +7.163756 +34.599815 +17.758476 +16.03446 +8.691129 +16.730848 +8.409985 +9.25858 From 59b2c0d523ff2130fbe3d72418f43ee625883bb8 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:12:20 +0000 Subject: [PATCH 06/35] task_3 predictions nn --- task_3_predictions_nn.csv | 3363 +++++++++++++++++++++++++++++++++++++ 1 file changed, 3363 insertions(+) create mode 100644 task_3_predictions_nn.csv diff --git a/task_3_predictions_nn.csv b/task_3_predictions_nn.csv new file mode 100644 index 0000000..7a8e5a7 --- /dev/null +++ b/task_3_predictions_nn.csv @@ -0,0 +1,3363 @@ +-2.614175319671630859e+00 +-2.334325313568115234e+00 +-7.534444332122802734e+00 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+2.272284030914306641e+00 +-1.067881202697753906e+01 +5.447887778282165527e-01 +-1.302108573913574219e+01 +6.735729694366455078e+00 +-1.954494118690490723e-01 +-1.221627831459045410e+00 +-8.693252205848693848e-01 +1.054956793785095215e+00 +6.033062338829040527e-01 +2.714687824249267578e+00 +3.550661563873291016e+00 +-1.615755271911621094e+01 +-1.285458183288574219e+01 +-4.497853755950927734e+00 +-3.517091274261474609e+00 +2.079718112945556641e+00 +-4.244649410247802734e+00 +-1.219793510437011719e+01 +-1.178612709045410156e+01 +-8.026290535926818848e-01 +-9.369482040405273438e+00 +-9.071088790893554688e+00 +-7.229161739349365234e+00 +1.695778250694274902e+00 +-1.971228599548339844e+01 +-6.074433803558349609e+00 +5.962778568267822266e+00 +2.932222843170166016e+00 +3.793756961822509766e+00 From 2155c421ef0614379054dc31dc670314092e0068 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:17:41 +0000 Subject: [PATCH 07/35] task_3 predictions --- task_3_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_3_predictions.csv b/task_3_predictions.csv index cd7f31b..7a8e5a7 100644 --- a/task_3_predictions.csv +++ b/task_3_predictions.csv @@ -1,3363 +1,3363 @@ -8.065880621167917042e+00 -8.012659447146463165e+00 -8.084800710254652856e+00 -7.740879654359344997e+00 -8.867027548655277869e+00 -6.900954674228216845e+00 -8.305552317992898281e+00 -8.998115541748706647e+00 -8.199451239383943602e+00 -7.509452725001119155e+00 -7.040508585894613702e+00 -8.117153115942965513e+00 -7.549085715870653246e+00 -8.737045095978063003e+00 -7.001447271917943915e+00 -7.001509329061771147e+00 -7.927657753214155889e+00 -7.112310297402516746e+00 -7.723933503495549857e+00 -7.854250764697885856e+00 -7.508153888657651542e+00 -8.285579514620701858e+00 -7.874060912466450013e+00 -7.208913740150959981e+00 -7.960405838827529834e+00 -6.881032792123413344e+00 -7.839355488742798528e+00 -6.677529927083348582e+00 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+-1.221627831459045410e+00 +-8.693252205848693848e-01 +1.054956793785095215e+00 +6.033062338829040527e-01 +2.714687824249267578e+00 +3.550661563873291016e+00 +-1.615755271911621094e+01 +-1.285458183288574219e+01 +-4.497853755950927734e+00 +-3.517091274261474609e+00 +2.079718112945556641e+00 +-4.244649410247802734e+00 +-1.219793510437011719e+01 +-1.178612709045410156e+01 +-8.026290535926818848e-01 +-9.369482040405273438e+00 +-9.071088790893554688e+00 +-7.229161739349365234e+00 +1.695778250694274902e+00 +-1.971228599548339844e+01 +-6.074433803558349609e+00 +5.962778568267822266e+00 +2.932222843170166016e+00 +3.793756961822509766e+00 From ae2284eca44969f64cbc34e034a005ec93ce81b9 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:22:29 +0000 Subject: [PATCH 08/35] task_3 predictions --- task_3_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_3_predictions.csv 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+6.134393215179443359e+00 +7.046149730682373047e+00 +1.163223648071289062e+01 +7.342038631439208984e+00 +6.236643791198730469e+00 +7.298320293426513672e+00 +7.416358947753906250e+00 +7.989147663116455078e+00 +8.583089828491210938e+00 +8.055068016052246094e+00 +7.322190761566162109e+00 +8.307056427001953125e+00 +8.730432510375976562e+00 +7.900934696197509766e+00 +7.325446605682373047e+00 +5.816139698028564453e+00 +7.125409126281738281e+00 +6.689801692962646484e+00 +7.715757846832275391e+00 +7.588919639587402344e+00 From 2eb167b741fb0f61a77cede54462e42ed9afeecf Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:28:09 +0000 Subject: [PATCH 09/35] task_3 predictions --- task_3_predictions.csv | 6722 ++++++++++++++++++++-------------------- 1 file changed, 3361 insertions(+), 3361 deletions(-) diff --git a/task_3_predictions.csv b/task_3_predictions.csv index 7005e0b..31a06be 100644 --- a/task_3_predictions.csv +++ b/task_3_predictions.csv @@ -1,3363 +1,3363 @@ 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00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:32:47 +0000 Subject: [PATCH 10/35] task_3 predictions --- task_3_predictions.csv | 6720 ++++++++++++++++++++-------------------- 1 file changed, 3360 insertions(+), 3360 deletions(-) diff --git a/task_3_predictions.csv b/task_3_predictions.csv index 31a06be..9f0012c 100644 --- a/task_3_predictions.csv +++ b/task_3_predictions.csv @@ -1,3363 +1,3363 @@ -8.239524841308593750e+00 -8.359313011169433594e+00 -7.256958484649658203e+00 -8.005023956298828125e+00 -9.181660652160644531e+00 -7.063374042510986328e+00 -8.713058471679687500e+00 -1.036684989929199219e+01 -8.712887763977050781e+00 -7.211991310119628906e+00 -5.858318805694580078e+00 -7.518431186676025391e+00 -6.543485164642333984e+00 -7.861672878265380859e+00 -7.238586902618408203e+00 -7.198465824127197266e+00 -8.155935287475585938e+00 -7.010719776153564453e+00 -7.271317005157470703e+00 -7.985912799835205078e+00 -7.720777034759521484e+00 -7.624507427215576172e+00 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+7.525108814239501953e+00 +7.797248840332031250e+00 +8.125808715820312500e+00 +7.956380367279052734e+00 +8.279507637023925781e+00 +8.301814079284667969e+00 +7.337867259979248047e+00 +6.963654041290283203e+00 +6.777356147766113281e+00 +8.334729194641113281e+00 +6.061376094818115234e+00 +8.013293266296386719e+00 +7.953614711761474609e+00 From 0a003d7540f9b6b62fa16eb35206b6062a4ec49c Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:34:59 +0000 Subject: [PATCH 11/35] task_3 predictions --- task_3_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_3_predictions.csv b/task_3_predictions.csv index 9f0012c..cd7f31b 100644 --- a/task_3_predictions.csv +++ b/task_3_predictions.csv @@ -1,3363 +1,3363 @@ -8.623081207275390625e+00 -7.721322536468505859e+00 -7.455264091491699219e+00 -8.054673194885253906e+00 -8.942895889282226562e+00 -6.858320713043212891e+00 -8.525568962097167969e+00 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+8.016023536242595782e+00 +7.503186813090321650e+00 +7.702767736493469464e+00 +6.420044723946772613e+00 +7.883869330343879156e+00 +7.045370731408943321e+00 +5.970035182925705897e+00 +7.269553374980101346e+00 +6.997454914443474117e+00 +6.932268478292336944e+00 +6.535303023516261689e+00 +6.570740778866554166e+00 +6.869586700995554018e+00 +8.099266595481170228e+00 +7.659417248916343901e+00 +7.219046300891803547e+00 +7.565961375881500750e+00 +7.259294639917785119e+00 +7.903918747446809334e+00 +8.066789022526778652e+00 +8.509321178120508478e+00 +7.864252138751707477e+00 +8.049444052763725210e+00 +8.533896255176088630e+00 +7.439045837429489438e+00 +7.026022050318001533e+00 +6.723671655530274904e+00 +7.861686076508653365e+00 +6.213349092031934973e+00 +7.861041162985255681e+00 +7.815653389876999313e+00 From 1ce009191e98648cee9a0a543d7c081ea92f4c9c Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:47:31 +0000 Subject: [PATCH 12/35] task_1 predictions --- 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+1.316431936217928422e+00 +1.395997177877830397e+00 +1.267857158403844275e+00 +1.268304566167857805e+00 +1.537698106332209713e+00 +1.469678779143351877e+00 +2.579163370339337291e+00 +1.734075768828872599e+00 +1.250505716825756730e+00 +1.522047169108436071e+00 +2.237270268028738407e+00 From 63179a20fa2107efa0845f78be6046171cd9a44d Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:52:32 +0000 Subject: [PATCH 13/35] task_4 predictions --- task_4_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_4_predictions.csv b/task_4_predictions.csv index d390d9f..cc16f7e 100644 --- a/task_4_predictions.csv +++ b/task_4_predictions.csv @@ -1,3363 +1,3363 @@ -13.536028 -19.609543 -13.234584 -10.113462 -9.241463 -30.081018 -15.658627 -7.664919 -6.2495008 -7.0404735 -14.106063 -0.34929207 -4.477944 -8.786314 -0.023233876 -19.847021 -11.374109 -18.90573 -5.2699623 -15.327663 -6.8162866 -4.3010187 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+11.765662254430918 +15.699870989910028 +17.674114652969966 +11.295854719900682 +8.671256058891688 +5.419084820767444 +22.87188936026398 +6.363299393040765 +19.22006958047067 +24.402603858334473 +12.965932255211781 +10.11040844726812 +15.70384365383455 +25.377264362730514 +12.63079328832482 +24.951534539709357 +10.344010336578542 +9.466571001127297 +8.075858393163744 +39.76355070133876 +29.639492311674317 +17.19039820102259 +7.916681716847361 +9.076370507064004 +8.495358024828418 +12.776260176816525 +17.693521884213972 +11.314311898417131 +6.54424429483583 +5.759878930959601 +11.038077008824821 +9.8561322579331 +8.818718649351185 +32.09236675335484 +12.59184800988725 +17.801489866023125 +10.976658736121053 +11.453520609330388 +6.868441652064674 +8.343074047786367 From 569b989e99e4c1c2154bf7af5e8699f6bbf44fe5 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 13:56:25 +0000 Subject: [PATCH 14/35] task_1 predictions --- task_1_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_1_predictions.csv b/task_1_predictions.csv index 930ae6e..d67d1f5 100644 --- a/task_1_predictions.csv +++ b/task_1_predictions.csv @@ -1,3363 +1,3363 @@ -1.500819951781880546e+00 -1.601015993930253734e+00 -1.756916400044754800e+00 -1.623812259497640520e+00 -1.347389379040103696e+00 -1.812065168289611394e+00 -1.847673092730252931e+00 -1.202705213357152081e+00 -1.257291717992252034e+00 -1.429927416808182139e+00 -1.236915331349852876e+00 -1.346059377424808856e+00 -1.522002797410041852e+00 -1.962050271785566791e+00 -2.872836793785481291e+00 -1.360090885033924168e+00 -1.639149577503311361e+00 -1.533712967681424066e+00 -1.285350121036168636e+00 -1.375320210261180121e+00 -1.456249124297445574e+00 -1.367543801950038551e+00 -1.202476515841036875e+00 -1.410921042220089516e+00 -1.293128646314277708e+00 -1.459369225529057124e+00 -2.764020039452652178e+00 -1.518359864538128656e+00 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+1.403649529998996615e+00 +1.266320798120409430e+00 +1.267881965163748736e+00 +1.541844813476468401e+00 +1.474894127531354071e+00 +2.565857412765691237e+00 +1.732680336507101737e+00 +1.248175314496599464e+00 +1.528270591409398582e+00 +2.222748859408331334e+00 From a8448adeff9d4a28107d3efaf47fc6987eebd975 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 14:08:00 +0000 Subject: [PATCH 15/35] task_4 predictions --- task_4_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_4_predictions.csv b/task_4_predictions.csv index cc16f7e..f61b098 100644 --- a/task_4_predictions.csv +++ b/task_4_predictions.csv @@ -1,3363 +1,3363 @@ -14.20138644882345 -13.951627119478363 -9.348036151701736 -8.549435721983253 -5.078279375268562 -29.882394234380374 -9.292837329941195 -6.2452613886668 -7.558241346766696 -14.916644983650157 -11.38672101218545 -5.161776188311096 -8.963127261249875 -20.603652095956 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+7.027056217193603516e+00 +6.852167606353759766e+00 +5.802310943603515625e+00 +8.158427238464355469e+00 +7.336001396179199219e+00 +6.259286880493164062e+00 +6.266426086425781250e+00 +5.948995113372802734e+00 +6.199015140533447266e+00 +8.512125015258789062e+00 +7.585357666015625000e+00 +6.765491008758544922e+00 +7.202612876892089844e+00 +7.234454154968261719e+00 +7.887665271759033203e+00 +7.944252967834472656e+00 +7.934444427490234375e+00 +8.012678146362304688e+00 +7.137899875640869141e+00 +8.371799468994140625e+00 +7.327428817749023438e+00 +7.053415298461914062e+00 +6.222300052642822266e+00 +7.877301692962646484e+00 +6.267699241638183594e+00 +7.710623264312744141e+00 +7.968395233154296875e+00 From 4b2bee05609ae81b188eb813a4ab0ac1426bd8b1 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 14:46:42 +0000 Subject: [PATCH 20/35] task_3 predictions --- task_3_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 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bonus_3_predictions.csv | 3363 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 3363 insertions(+) create mode 100644 bonus_3_predictions.csv diff --git a/bonus_3_predictions.csv b/bonus_3_predictions.csv new file mode 100644 index 0000000..c9cd9d3 --- /dev/null +++ b/bonus_3_predictions.csv @@ -0,0 +1,3363 @@ +"P21/m" +"P21/m" +"Pna21" +"P21/n" +"P21" +"Pbca" +"P21" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"P21" +"P21/n" +"C2/c" +"Pbca" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"P212121" +"P21/m" +"P21/n" +"C2/c" +"C2/c" +"P21/n" +"Pbca" +"Pbca" +"P212121" +"P21/m" +"Pbca" +"P21/n" +"P21" +"P21/m" +"P-1" +"P21/m" +"Pbca" +"P-1" +"P21/n" +"P21/m" +"P-1" +"P21/m" +"P21" +"Pbca" +"P21/n" +"P21/n" +"P-1" +"P21/n" +"C2/c" +"Pbca" +"P21" +"P21" +"Pna21" +"P21/m" +"P-1" +"P21/m" +"P212121" +"P21/a" +"Pca21" +"P21/n" +"P212121" +"P-1" +"P-1" +"P21/m" +"C2/c" +"Pbca" +"P21/m" +"P21/m" +"Pbca" +"P21/m" +"P212121" +"Pna21" +"P21/n" +"P212121" +"P212121" +"P21/m" +"P21/m" 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+"Pbca" +"P21/m" +"P212121" +"Pbca" +"P21/m" +"P212121" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"P21/m" +"Pnma" +"P21/m" +"P21/m" +"P21/n" +"P21" +"P21/m" +"P21/m" +"P212121" +"P21" +"P21" +"P21/m" +"P21" From 3fac72cf0101b68f4f2adc94e47b8853d1da3567 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 15:27:06 +0000 Subject: [PATCH 28/35] task_4 predictions --- task_4_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/task_4_predictions.csv b/task_4_predictions.csv index 2ccd748..8594089 100644 --- a/task_4_predictions.csv +++ b/task_4_predictions.csv @@ -1,3363 +1,3363 @@ -9.833333333333334 -16.0 -11.5 -10.0 -8.0 -27.166666666666668 -8.0 -6.0 -13.5 -6.0 -12.0 -0.0 -10.0 -7.0 -0.0 -23.0 -16.0 -17.166666666666668 -7.0 -12.0 -8.5 -4.4 -8.0 -6.0 -16.0 -10.434782608695652 -10.0 -20.0 -0.0 -3.0 -10.0 -16.0 -5.0 -6.0 -16.0 -13.0 -15.0 -2.0 -20.0 -4.0 -12.0 -8.0 -20.0 -4.0 -11.0 -4.0 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+5.467113647460937500e+02 +9.862133789062500000e+02 +6.688267211914062500e+02 +5.128343505859375000e+02 +7.781065673828125000e+02 +8.209670410156250000e+02 +4.769754943847656250e+02 +5.917999267578125000e+02 +6.449914550781250000e+02 +6.332222290039062500e+02 +1.479613525390625000e+03 +9.448808593750000000e+02 +7.955303955078125000e+02 +9.103594970703125000e+02 +7.834183349609375000e+02 +9.874594726562500000e+02 +1.252977294921875000e+03 +9.865519409179687500e+02 +7.671164550781250000e+02 +1.098774536132812500e+03 +1.037185302734375000e+03 +7.650211181640625000e+02 +9.277538452148437500e+02 +7.367603759765625000e+02 +9.565229492187500000e+02 +5.361927490234375000e+02 +9.710315551757812500e+02 +5.072559814453125000e+02 From 7b1eedef0269e4779dfda8ee90a5590b1d36835b Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 15:35:31 +0000 Subject: [PATCH 30/35] task_4 predictions --- task_4_predictions.csv | 6726 ++++++++++++++++++++-------------------- 1 file changed, 3363 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+5.181590272472625 +11.961099456099456 +14.35833333333333 +15.4 +5.3 +18.26666666666667 +15.4 +4.933333333333334 +20.447762237762237 +14.366666666666665 +6.7 +15.76 +10.4 +5.261332162419624 +13.9 +14.5 +11.293333333333333 +7.1 +5.0 +11.6 +6.6 +7.133333333333335 +12.1 +7.3 +3.9161904761904767 +9.8 +25.3 +11.7 +11.5 +1.4 +6.9 +8.1 +29.62883116883117 +15.6 +15.6 +11.7 +12.55 +14.4 +7.7 +17.9 +23.4 +13.7 +6.4 +13.4 +11.4 +11.65 +15.8375 +15.5 +8.5 +9.25 +30.066666666666663 +1.7 +16.80238095238095 +20.6 +14.1 +10.3 +18.966666666666665 +21.215384615384615 +13.651404583741538 +25.25 +9.4 +11.84404761904762 +8.078571428571427 +25.224242424242426 +17.7 +12.1 +6.4 +9.1 +10.0 +13.0 +16.73333333333333 +10.2 +10.3 +4.6 +8.842857142857143 +10.466666666666667 +8.35 +25.2 +16.0 +29.275 +7.35952380952381 +9.3 +5.866666666666667 +11.563809523809523 From d6b68f2b3d0fbcf7450fe60e8894b8f0302fbf34 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 15:36:25 +0000 Subject: [PATCH 31/35] bonus_3 predictions --- bonus_3_predictions.csv | 6726 +++++++++++++++++++-------------------- 1 file changed, 3363 insertions(+), 3363 deletions(-) diff --git a/bonus_3_predictions.csv b/bonus_3_predictions.csv index c9cd9d3..6715898 100644 --- a/bonus_3_predictions.csv +++ b/bonus_3_predictions.csv @@ -1,3363 +1,3363 @@ -"P21/m" -"P21/m" -"Pna21" -"P21/n" -"P21" -"Pbca" -"P21" -"P21/m" -"P21/m" -"P21/m" -"P21/m" -"P21" -"P21/n" -"C2/c" -"Pbca" -"P21/m" -"P21/m" -"P21/m" -"P21/m" -"P21/m" -"P21/m" -"P212121" -"P21/m" -"P21/n" -"C2/c" -"C2/c" -"P21/n" -"Pbca" -"Pbca" -"P212121" -"P21/m" -"Pbca" -"P21/n" -"P21" -"P21/m" -"P-1" -"P21/m" -"Pbca" -"P-1" -"P21/n" -"P21/m" -"P-1" -"P21/m" -"P21" -"Pbca" -"P21/n" -"P21/n" -"P-1" -"P21/n" -"C2/c" -"Pbca" -"P21" -"P21" -"Pna21" -"P21/m" -"P-1" -"P21/m" -"P212121" -"P21/a" -"Pca21" -"P21/n" -"P212121" -"P-1" -"P-1" -"P21/m" -"C2/c" -"Pbca" -"P21/m" -"P21/m" -"Pbca" -"P21/m" -"P212121" -"Pna21" -"P21/n" -"P212121" -"P212121" -"P21/m" -"P21/m" 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Pnma -P21/m -A2/a -Pcab -Cmca -P1 -P1 -P1 -Pbcn -Pca21 -P21 -Pca21 -Iba2 -P21/a +P21/n +P21/n +Pbca +P21/c +P21/n +P21/c +P21/c +P21/n +P21/c +C2/c +P21/n +P21/c +P21/c +P21/c +P21/c +P21/c +P21/n P-1 P-1 -P1 -P21ab -P43 -Cc -P41 -P41212 -P212121 -Cmcm -Pc -I41/a +P21/c +P-1 +P21/c +P21/c +P21/c +P-1 From f96b5e3f76d0686b891297f1b09aefeec31cae28 Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 15:48:10 +0000 Subject: [PATCH 33/35] code --- bonus_task_1.py | 46 +++++ bonus_task_2.ipynb | 456 +++++++++++++++++++++++++++++++++++++++++++++ bonus_task_3.py | 45 +++++ task_1.py | 59 ++++++ task_3.ipynb | 279 +++++++++++++++++++++++++++ 5 files changed, 885 insertions(+) create mode 100644 bonus_task_1.py create mode 100644 bonus_task_2.ipynb create mode 100644 bonus_task_3.py create mode 100644 task_1.py create mode 100644 task_3.ipynb diff --git a/bonus_task_1.py b/bonus_task_1.py new file mode 100644 index 0000000..02120ee --- /dev/null +++ b/bonus_task_1.py @@ -0,0 +1,46 @@ +#! /usr/bin/env python3 +import pandas as pd +import numpy as np +from sklearn import * + +## Training +train_descriptors = pd.read_csv("../train_and_test_sets/train_descriptors.csv") +train_mord3d = pd.read_csv("../train_and_test_sets/train_mord3d.csv") +train_morgan = pd.read_csv("../train_and_test_sets/train_morgan.csv") +train_rdk = pd.read_csv("../train_and_test_sets/train_rdk.csv") + +## Train responses +train_crystals = pd.read_csv("../train_and_test_sets/train_crystals.csv") +train_distances = pd.read_csv("../train_and_test_sets/train_distances.csv") +train_centroid_distances = pd.read_csv("../train_and_test_sets/train_centroid_distances.csv") + +train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis=1, how="any") +train_mord3d_full = train_mord3d.dropna(axis=1, how="any").drop(['identifiers','Unnamed: 0', 'InchiKey', + 'smiles', 'name'], axis=1) +train_morgan_full = train_morgan.drop('0',axis=1) +train_rdk = train_rdk.drop('0',axis=1) + +## Testing +test_descriptors = pd.read_csv("../train_and_test_sets/test_descriptors.csv") +test_mord3d = pd.read_csv("../train_and_test_sets/test_mord3d.csv") +test_morgan = pd.read_csv("../train_and_test_sets/test_morgan.csv") +test_rdk = pd.read_csv("../train_and_test_sets/test_rdk.csv") + +test_descriptors_full = test_descriptors[train_descriptors_full.columns] +test_mord3d_full = test_mord3d[train_mord3d_full.columns] +test_morgan_full = test_morgan.drop('0',axis=1) +test_rdk = test_rdk.drop('0',axis=1) + +train_PCA = decomposition.PCA(n_components=.95) +scaler_for_PCA = preprocessing.StandardScaler() +train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full)) +test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full)) + +target = 'packing_coefficient' + +from sklearn import tree +model = tree.DecisionTreeRegressor(criterion='mae') +model.fit(train_descriptors_PCA, train_crystals[target]) + +predictions = model.predict(test_descriptors_PCA) +pd.DataFrame(predictions).to_csv("task_packing_coefficient_predictions22.csv", header=False, index=False) diff --git a/bonus_task_2.ipynb b/bonus_task_2.ipynb new file mode 100644 index 0000000..45be519 --- /dev/null +++ b/bonus_task_2.ipynb @@ -0,0 +1,456 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "available-acquisition", + "metadata": {}, + "source": [ + "# FoNS Datathon 2021 " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "acknowledged-microphone", + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import torch\n", + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "import matplotlib.cm as cm\n", + "plt.rcParams['figure.figsize'] = (8,6)\n", + "import seaborn as sns\n", + "from tqdm.notebook import tqdm\n", + "from sklearn import *" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "union-malpractice", + "metadata": {}, + "outputs": [], + "source": [ + "train_descriptors = pd.read_csv(\"train_descriptors.csv\")\n", + "train_mord3d = pd.read_csv(\"train_mord3d.csv\")\n", + "train_morgan = pd.read_csv(\"train_morgan.csv\")\n", + "train_rdk = pd.read_csv(\"train_rdk.csv\")\n", + "\n", + "train_crystals = pd.read_csv(\"train_crystals.csv\")\n", + "train_distances = pd.read_csv(\"train_distances.csv\")\n", + "train_centroid_distances = pd.read_csv(\"train_centroid_distances.csv\")" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "electrical-climate", + "metadata": {}, + "outputs": [], + "source": [ + "test_descriptors = pd.read_csv(\"test_descriptors.csv\")\n", + "test_mord3d = pd.read_csv(\"test_mord3d.csv\")\n", + "test_morgan = pd.read_csv(\"test_morgan.csv\")\n", + "test_rdk = pd.read_csv(\"test_rdk.csv\")" + ] + }, + { + "cell_type": "markdown", + "id": "demonstrated-arizona", + "metadata": {}, + "source": [ + "### Data pre-processing" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "normal-marketing", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(13449, 984)" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how=\"any\")\n", + "train_descriptors_full.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "central-commonwealth", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(3363, 984)" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "test_descriptors_full = test_descriptors[train_descriptors_full.columns]\n", + "test_descriptors_full.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "joint-champion", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(13449, 124) (3363, 124)\n" + ] + } + ], + "source": [ + "train_PCA = decomposition.PCA(n_components=.95)\n", + "scaler_for_PCA = preprocessing.StandardScaler()\n", + "train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full))\n", + "test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full))\n", + "print(train_descriptors_PCA.shape, test_descriptors_PCA.shape)" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "dying-african", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "torch.manual_seed(42)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "happy-watson", + "metadata": {}, + "outputs": [], + "source": [ + "x = torch.tensor(train_descriptors_PCA).float()\n", + "target = 'cell_volume'\n", + "y = torch.tensor(train_crystals[target].values).float()" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "individual-necessity", + "metadata": {}, + "outputs": [], + "source": [ + "d_in = x.shape[1]\n", + "d_out = y.shape[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "id": "pleased-latino", + "metadata": {}, + "outputs": [], + "source": [ + "y = y.reshape(d_out,1)" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "id": "particular-triumph", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([3363, 984])" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "x_test = torch.tensor(test_descriptors_full.values).float()\n", + "x_test.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "id": "quarterly-estonia", + "metadata": {}, + "outputs": [], + "source": [ + "model_pca = torch.nn.Sequential(\n", + " torch.nn.Linear(d_in,2*d_in),\n", + " torch.nn.ReLU(),\n", + " torch.nn.Linear(2*d_in,1),\n", + " torch.nn.ReLU())" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "id": "thrown-coverage", + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "1e83280f6b364894a4367a390e50ccfb", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + " 0%| | 0/500 [00:00" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "predictions = model.predict(train_descriptors_PCA)\n", + "plt.plot(train_centroid_distances[target], predictions, \"bo\")\n", + "plt.xlabel(\"True values\")\n", + "plt.ylabel(\"Predicted values\")\n", + "plt.title(\"Predicted z-value against true values\")\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "waiting-airfare", + "metadata": {}, + "source": [ + "### Cross-validation to evaluate the model's performance" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "raised-taylor", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Average negative MAE: -0.294\n", + "Standard deviation: 0.007\n" + ] + } + ], + "source": [ + "cv_scores = model_selection.cross_val_score(\n", + " model, \n", + " train_descriptors_PCA, \n", + " train_centroid_distances[target], \n", + " scoring=\"neg_mean_absolute_error\")\n", + "\n", + "print(\"Average negative MAE:\", round(np.mean(cv_scores), 3))\n", + "print(\"Standard deviation:\", round(np.std(cv_scores), 3))" + ] + }, + { + "cell_type": "markdown", + "id": "reduced-apache", + "metadata": {}, + "source": [ + "### Outputting predictions for automated checking \n", + "Link: https://github.com/stevenkbennett/fons_datathon_testing" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "comparative-mechanism", + "metadata": {}, + "outputs": [], + "source": [ + "predictions = model.predict(test_descriptors_PCA)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "quick-vertical", + "metadata": {}, + "outputs": [], + "source": [ + "np.savetxt(\"my_task_3_predictions.csv\", predictions)\n", + "# Alternatively, if using pandas, you can use the following:\n", + "#pd.DataFrame(predictions).to_csv(\"task_x_predictions.csv\", header=False, index=False)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 899692a32e73747f3b81a54ae6e9472d1a235ccd Mon Sep 17 00:00:00 2001 From: YanniPapandreou Date: Wed, 24 Mar 2021 16:38:27 +0000 Subject: [PATCH 34/35] code --- task_2_script.py | 254 +++++++++++++++++++++++++++++++++++++++++++++++ task_4.py | 49 +++++++++ 2 files changed, 303 insertions(+) create mode 100644 task_2_script.py create mode 100644 task_4.py diff --git a/task_2_script.py b/task_2_script.py new file mode 100644 index 0000000..87583bb --- /dev/null +++ b/task_2_script.py @@ -0,0 +1,254 @@ +import pandas as pd +import numpy as np +import matplotlib.pyplot as plt +from sklearn import * + + +# Basic +import numpy as np +import pandas as pd +# Models +from sklearn import svm +from sklearn.svm import LinearSVC +from sklearn.linear_model import LogisticRegression +from sklearn.ensemble import RandomForestClassifier +from sklearn.neural_network import MLPClassifier +from sklearn.svm import SVC +from sklearn.tree import DecisionTreeClassifier +from sklearn.ensemble import AdaBoostClassifier +from sklearn.discriminant_analysis import LinearDiscriminantAnalysis +from sklearn.neighbors import KNeighborsClassifier +from sklearn.naive_bayes import GaussianNB +# Extras +from sklearn.decomposition import PCA +from sklearn.pipeline import make_pipeline +from sklearn.preprocessing import StandardScaler +from sklearn.metrics import precision_recall_fscore_support +from sklearn.metrics import accuracy_score + +# Scrap +import pylab +from scipy.linalg import eigh, svd, qr, solve +from scipy.sparse import eye, csr_matrix +from scipy.sparse.linalg import eigsh +import sys +from sklearn.base import BaseEstimator, TransformerMixin +from sklearn.utils import check_random_state, check_array +from sklearn.utils.extmath import stable_cumsum +from sklearn.utils.validation import check_is_fitted, FLOAT_DTYPES +from sklearn.neighbors import NearestNeighbors +import math +from sklearn.cross_decomposition import CCA +#from sklearn.preprocessing import StandardScaler +#import matplotlib +import matplotlib.pyplot as plt + + +pd.options.display.max_columns = None +pd.options.display.max_rows = None + +# Models +def all_models(train_data, train_lbl, test_data): # ,test_lbl): + ## LINEAR SVM + # set up model + # Scaler and regression + pipe_linearSVM = make_pipeline(StandardScaler(), LinearSVC(tol=1e-5)) + # train + pipe_linearSVM.fit(train_data, train_lbl) + # predict + pred_test_linearSVM = pipe_linearSVM.predict(test_data) + # accuracy +# acc_test_linearSVM = pipe_linearSVM.score(test_data, test_lbl) +# # other evaluation measures +# prec_linearSVM, rec_linearSVM, f1_linearSVM, sup_linearSVM = precision_recall_fscore_support(test_lbl, pred_test_linearSVM, average='weighted') +# acc_linearSVM = accuracy_score(test_lbl, pred_test_linearSVM) + + ## LOGISTIC REGRESSION + # set up model + # Scaler and regression + pipe_LogisticR = make_pipeline(StandardScaler(), LogisticRegression(max_iter=1000)) + # train + pipe_LogisticR.fit(train_data, train_lbl) + # predict + pred_test_LogisticR = pipe_LogisticR.predict(test_data) + # accuracy +# acc_test_LogisticR = pipe_LogisticR.score(test_data, test_lbl) +# # other evaluation measures +# prec_LogisticR, rec_LogisticR, f1_LogisticR, sup_LogisticR = precision_recall_fscore_support(test_lbl, pred_test_LogisticR, average='weighted') +# acc_LogisticR = accuracy_score(test_lbl, pred_test_LogisticR) + + ## RANDOM FOREST + # set up model + # Scaler and regression + pipe_RF = make_pipeline(StandardScaler(), RandomForestClassifier(max_depth=2, random_state=0)) + # train + pipe_RF.fit(train_data, train_lbl) + # predict + pred_test_RF = pipe_RF.predict(test_data) + # accuracy +# acc_test_RF = pipe_RF.score(test_data, test_lbl) +# # other evaluation measures +# prec_RF, rec_RF, f1_RF, sup_RF = precision_recall_fscore_support(test_lbl, pred_test_RF, average='weighted') +# acc_RF = accuracy_score(test_lbl, pred_test_RF) + + ## NEURAL NETWORK + # set up model + # Scaler and regression + pipe_NN = make_pipeline(StandardScaler(), MLPClassifier(max_iter=100)) + # train + pipe_NN.fit(train_data, train_lbl) + # predict + pred_test_NN = pipe_NN.predict(test_data) + # accuracy +# acc_test_NN = pipe_NN.score(test_data, test_lbl) +# # other evaluation measures +# prec_NN, rec_NN, f1_NN, sup_NN = precision_recall_fscore_support(test_lbl, pred_test_NN, average='weighted') +# acc_NN = accuracy_score(test_lbl, pred_test_NN) + + ## SVM w/RBF KERNEL (SVC) + # set up model + # Scaler and regression + pipe_SVC = make_pipeline(StandardScaler(), SVC(kernel = 'rbf', gamma= 'auto')) + # train + pipe_SVC.fit(train_data, train_lbl) + # predict + pred_test_SVC = pipe_SVC.predict(test_data) + # accuracy +# acc_test_SVC = pipe_SVC.score(test_data, test_lbl) +# # other evaluation measures +# prec_SVC, rec_SVC, f1_SVC, sup_SVC = precision_recall_fscore_support(test_lbl, pred_test_SVC, average='weighted') +# acc_SVC = accuracy_score(test_lbl, pred_test_SVC) + + ## DECISION TREES + # set up model + # Scaler and regression + pipe_DecisionTrees = make_pipeline(StandardScaler(), DecisionTreeClassifier(random_state=0)) + # train + pipe_DecisionTrees.fit(train_data, train_lbl) + # predict + pred_test_DecisionTrees = pipe_DecisionTrees.predict(test_data) + # accuracy +# acc_test_DecisionTrees = pipe_DecisionTrees.score(test_data, test_lbl) +# # other evaluation measures +# prec_DecisionTrees, rec_DecisionTrees, f1_DecisionTrees, sup_DecisionTrees = precision_recall_fscore_support(test_lbl, pred_test_DecisionTrees, average='weighted') +# acc_DecisionTrees = accuracy_score(test_lbl, pred_test_DecisionTrees) + + ## DECISION TREES w/ ADABOOST + # set up model + # Scaler and regression + pipe_DT_AdaBoost = make_pipeline(StandardScaler(), AdaBoostClassifier()) + # train + pipe_DT_AdaBoost.fit(train_data, train_lbl) + # predict + pred_test_DT_AdaBoost = pipe_DT_AdaBoost.predict(test_data) + # accuracy +# acc_test_DT_AdaBoost = pipe_DT_AdaBoost.score(test_data, test_lbl) +# # other evaluation measures +# prec_DT_AdaBoost, rec_DT_AdaBoost, f1_DT_AdaBoost, sup_DT_AdaBoost = precision_recall_fscore_support(test_lbl, pred_test_DT_AdaBoost, average='weighted') +# acc_DT_AdaBoost = accuracy_score(test_lbl, pred_test_DT_AdaBoost) + + ## LDA + # set up model + # Scaler and regression + pipe_LDA = make_pipeline(StandardScaler(), LinearDiscriminantAnalysis()) + # train + pipe_LDA.fit(train_data, train_lbl) + # predict + pred_test_LDA = pipe_LDA.predict(test_data) + # accuracy +# acc_test_LDA = pipe_LDA.score(test_data, test_lbl) +# # other evaluation measures +# prec_LDA, rec_LDA, f1_LDA, sup_LDA = precision_recall_fscore_support(test_lbl, pred_test_LDA, average='weighted') +# acc_LDA = accuracy_score(test_lbl, pred_test_LDA) + + # K-NN + # set up model + # Scaler and regression + pipe_KNN = make_pipeline(StandardScaler(), KNeighborsClassifier(n_neighbors=10)) + # train + pipe_KNN.fit(train_data, train_lbl) + # predict + pred_test_KNN = pipe_KNN.predict(test_data) + # accuracy +# acc_test_KNN = pipe_KNN.score(test_data, test_lbl) +# # other evaluation measures +# prec_KNN, rec_KNN, f1_KNN, sup_KNN = precision_recall_fscore_support(test_lbl, pred_test_KNN, average='weighted') +# acc_KNN = accuracy_score(test_lbl, pred_test_KNN) + + ## NAIVE BAYES + # set up model + # Scaler and regression + pipe_NaiveBayes = make_pipeline(StandardScaler(), GaussianNB()) + # train + pipe_NaiveBayes.fit(train_data, train_lbl) + # predict + pred_test_NaiveBayes = pipe_NaiveBayes.predict(test_data) + # accuracy +# acc_test_NaiveBayes = pipe_NaiveBayes.score(test_data, test_lbl) +# # other evaluation measures +# prec_NB, rec_NB, f1_NB, sup_NB = precision_recall_fscore_support(test_lbl, pred_test_NaiveBayes, average='weighted') +# acc_NB = accuracy_score(test_lbl, pred_test_NaiveBayes) + # Overall scores + + return pred_test_linearSVM, pred_test_LogisticR, pred_test_RF, pred_test_NN,pred_test_SVC, pred_test_DecisionTrees, pred_test_DT_AdaBoost, pred_test_LDA, pred_test_KNN, pred_test_NaiveBayes + + +train_descriptors = pd.read_csv("train_and_test_sets/train_descriptors.csv") +train_mord3d = pd.read_csv("train_and_test_sets/train_mord3d.csv") +train_morgan = pd.read_csv("train_and_test_sets/train_morgan.csv") +train_rdk = pd.read_csv("train_and_test_sets/train_rdk.csv") + +train_crystals = pd.read_csv("train_and_test_sets/train_crystals.csv") +train_distances = pd.read_csv("train_and_test_sets/train_distances.csv") +train_centroid_distances = pd.read_csv("train_and_test_sets/train_centroid_distances.csv") + +test_descriptors = pd.read_csv("train_and_test_sets/test_descriptors.csv") +test_mord3d = pd.read_csv("train_and_test_sets/test_mord3d.csv") +test_morgan = pd.read_csv("train_and_test_sets/test_morgan.csv") +test_rdk = pd.read_csv("train_and_test_sets/test_rdk.csv") + +# Data pre-processing +train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis= 1, how="any") +train_descriptors_full.shape + +train_mord3d_full = train_mord3d.iloc[:, 3:-2].dropna(axis= 1, how="any") +print(train_mord3d_full.shape) +train_morgan_full = train_morgan.iloc[:, 3:-2].dropna(axis= 1, how="any") +print(train_morgan_full.shape) +train_rdk_full = train_morgan.iloc[:, 3:-2].dropna(axis= 1, how="any") +print(train_rdk_full.shape) + +test_descriptors_full = test_descriptors[train_descriptors_full.columns] +print(test_descriptors_full.shape) +test_mord3d_full = test_mord3d[train_mord3d_full.columns] +print(test_mord3d_full.shape) +test_morgan_full = test_morgan[train_morgan_full.columns] +print(test_morgan_full.shape) +test_rdk_full = test_rdk[train_rdk_full.columns] +print(test_rdk_full.shape) + +# Response +is_crystal = train_crystals.loc[:,'is_centrosymmetric'] + +# PCA +# Select data +train_PCA = decomposition.PCA(n_components=.95) +scaler_for_PCA = preprocessing.StandardScaler() +train_data_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full)) +test_data_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full)) +print(train_data_PCA.shape, test_data_PCA.shape) + +# all parameters not specified are set to their defaults +# default solver is incredibly slow which is why it was changed to 'lbfgs' +train_data = train_data_PCA +train_lbl = is_crystal +test_data = test_data_PCA + + +pred_linearSVM, pred_LogisticR, pred_RF, pred_NN, pred_SVC, pred_DT, pred_AdaBoost, pred_LDA, pred_KNN, pred_NB = all_models(train_data = train_data_PCA, + train_lbl = train_lbl, + test_data = test_data_PCA) + +# Save for a selected model +# example pred_linearSVM +pd.DataFrame(pred_linearSVM).to_csv("task_2_predictions.csv") diff --git a/task_4.py b/task_4.py new file mode 100644 index 0000000..7d18552 --- /dev/null +++ b/task_4.py @@ -0,0 +1,49 @@ +#! /usr/bin/env python3 +import pandas as pd +import numpy as np +from sklearn import * + +## Training +train_descriptors = pd.read_csv("../train_and_test_sets/train_descriptors.csv") +train_mord3d = pd.read_csv("../train_and_test_sets/train_mord3d.csv") +train_morgan = pd.read_csv("../train_and_test_sets/train_morgan.csv") +train_rdk = pd.read_csv("../train_and_test_sets/train_rdk.csv") + +## Train responses +train_crystals = pd.read_csv("../train_and_test_sets/train_crystals.csv") +train_distances = pd.read_csv("../train_and_test_sets/train_distances.csv") +train_centroid_distances = pd.read_csv("../train_and_test_sets/train_centroid_distances.csv") + +train_descriptors_full = train_descriptors.iloc[:, 3:-2].dropna(axis=1, how="any") +train_mord3d_full = train_mord3d.dropna(axis=1, how="any").drop(['identifiers','Unnamed: 0', 'InchiKey', + 'smiles', 'name'], axis=1) +train_morgan_full = train_morgan.drop('0',axis=1) +train_rdk = train_rdk.drop('0',axis=1) + +## Testing +test_descriptors = pd.read_csv("../train_and_test_sets/test_descriptors.csv") +test_mord3d = pd.read_csv("../train_and_test_sets/test_mord3d.csv") +test_morgan = pd.read_csv("../train_and_test_sets/test_morgan.csv") +test_rdk = pd.read_csv("../train_and_test_sets/test_rdk.csv") + +test_descriptors_full = test_descriptors[train_descriptors_full.columns] +test_mord3d_full = test_mord3d[train_mord3d_full.columns] +test_morgan_full = test_morgan.drop('0',axis=1) +test_rdk = test_rdk.drop('0',axis=1) + +train_PCA = decomposition.PCA(n_components=.95) +scaler_for_PCA = preprocessing.StandardScaler() +train_descriptors_PCA = train_PCA.fit_transform(scaler_for_PCA.fit_transform(train_descriptors_full)) +test_descriptors_PCA = train_PCA.transform(scaler_for_PCA.transform(test_descriptors_full)) + +target = 'n_vdw_contacts' + +from sklearn import tree +model = tree.DecisionTreeRegressor() +train_data = pd.concat([train_descriptors_full, train_mord3d_full, train_morgan_full, train_rdk], axis=1) +model.fit(train_data, train_distances[target]) + +test_data = pd.concat([test_descriptors_full, test_mord3d_full, test_morgan_full, test_rdk], axis=1) +predictions = model.predict(test_data) + +pd.DataFrame(predictions).to_csv("task_4_predictions_fspp.csv", header=False, index=False) \ No newline at end of file From 7a4d24a2c3087ddfbb1f15bcccaa1d44071d903e Mon Sep 17 00:00:00 2001 From: Steven Bennett Date: Thu, 25 Mar 2021 10:26:39 +0000 Subject: [PATCH 35/35] Add files via upload