├── README.md ├── ml_4_small_molecules ├── PCA_4_ASAP-c-dft_formation_energy_per_atom_in_eV.png ├── README.md ├── Ridge_regression.png ├── design_matrix-missing-data.txt ├── design_matrix-pca-d10.txt ├── design_matrix.txt ├── formation_energy.txt ├── gen_missing_data.ipynb └── small_molecules-1000.xyz ├── notebooks ├── clustering.ipynb ├── dimensionality_reduction.ipynb └── regression.ipynb ├── notes ├── l0.pdf ├── l2.pdf ├── l5.pdf └── l6.pdf └── slides ├── l2.pdf ├── l5.pdf └── l6.pdf /README.md: -------------------------------------------------------------------------------- 1 | # ML-in-chemistry-101 2 | The course materials for "Machine Learning in Chemistry 101" 3 | 4 | This graduate-level course in the chemistry department of University of Cambridge gives an overview of the machine learning (ML) tech- 5 | niques that are useful for solving problems in Chemistry, and particularly for 6 | the computational understanding and predictions of materials and molecules at 7 | the atomistic level. 8 | In the first part of the course, after taking a quick refresher of the basic 9 | concepts in Probabilities and Statistics, students will learn about basic and ad- 10 | vanced ML methods including supervised learning and unsupervised learning. 11 | During the second part, the connection between Chemistry and the mathemat- 12 | ical tools of ML will be made, and the concepts on the construction of loss 13 | functions, representations, descriptors and kernels will be introduced. For the 14 | last part, experts who are actively using ML methods to solve research problems 15 | in Chemistry and Materials will be invited to give real world examples on how 16 | did ML methods transformed the way they perform research. 17 | 18 | This repository contains the course materials of the part of the lectures given by me (the other parts were given by Lucy Colwell). 19 | 20 | The materials cover the following subjects: 21 | 22 | #### Regression 23 | + Linear models, linear regression 24 | + Polynomial regression 25 | + Regularization 26 | + Kernel regression 27 | 28 | #### Dimensionality reduction 29 | 30 | + Curse of the dimensionality 31 | + blessing of non-uniformity 32 | + Prerequisite in Statistics and Mathematics 33 | + Principal component analysis (PCA) 34 | + Non-linear dimensionality reduction methods 35 | 36 | #### Sparsification 37 | 38 | + Single value decomposition (SVD) 39 | + CUR decomposition 40 | + Farthest Point Sampling (FPS) 41 | 42 | #### Clustering 43 | 44 | + Gaussian mixture model (GMM) 45 | + K-means 46 | + DBSCAN 47 | 48 | #### Representing structual data using SOAP descriptors 49 | 50 | For each lecture, there are accomanpying slides, notes, as well as Python notebooks used for practice. 51 | 52 | In addition, the folder ml_4_small_molecules contains a challenge: how to use what we learned from the course to predict the formation energies of small molecules. 53 | -------------------------------------------------------------------------------- /ml_4_small_molecules/PCA_4_ASAP-c-dft_formation_energy_per_atom_in_eV.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/BingqingCheng/ML-in-chemistry-101/4f060ab3c7ba116823f9b20a1c0f3484ac198612/ml_4_small_molecules/PCA_4_ASAP-c-dft_formation_energy_per_atom_in_eV.png -------------------------------------------------------------------------------- /ml_4_small_molecules/README.md: -------------------------------------------------------------------------------- 1 | A data set of small molecules selected from QM7b data set, with formation energy. 2 | 3 | + small_molecules-1000.xyz xyz coordinates of the small molecules 4 | + design_matrix.txt design matrix (each row: features of each molecule) 5 | + design_matrix-missing-data.txt design matrix with about 1% missing data 6 | + design_matrix-pca-d10.txt low d projection of the design matrix 7 | + formation_energy.txt this is what we try to predict. The formation energy for each molecule 8 | -------------------------------------------------------------------------------- /ml_4_small_molecules/Ridge_regression.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/BingqingCheng/ML-in-chemistry-101/4f060ab3c7ba116823f9b20a1c0f3484ac198612/ml_4_small_molecules/Ridge_regression.png -------------------------------------------------------------------------------- /ml_4_small_molecules/design_matrix-pca-d10.txt: -------------------------------------------------------------------------------- 1 | # low D coordinates of samples 2 | 0.03613249 -0.88900564 -0.42145301 0.58091515 -0.96770661 0.29258227 0.77272431 -1.13690222 1.15952152 0.88714463 3 | -0.90070317 -1.04300651 0.35300641 -0.55568540 0.80344596 -0.98527102 -0.61727358 0.06496893 1.47075010 -1.65633524 4 | 3.45511155 -0.28064804 0.55963806 -0.12918307 0.58117045 1.15149612 0.29187953 -2.33031917 1.54016219 1.61905743 5 | 1.00987700 2.22514008 0.27531184 -1.34808472 -1.38259236 -0.67550572 -0.31670276 1.91472558 0.62588974 0.27198294 6 | -0.17266278 0.44527521 -1.25733450 -1.52836110 0.38527918 0.06805645 -0.23149909 -0.39956524 0.00853732 0.03939076 7 | 0.19895247 1.82370948 -0.58485028 0.66909901 -1.09143888 -0.94601925 0.76072061 -0.47063602 0.94162795 -1.53590267 8 | -0.29183683 -0.09024265 1.00722856 -0.97778524 1.35402795 -0.21187158 -0.98083544 -0.72662783 0.74009422 -0.18531796 9 | -0.63856571 -0.14115813 0.41911382 -0.86767932 -0.21521612 0.08984529 -1.44479007 -1.33410293 0.02183200 -0.59416159 10 | 0.09100559 0.02934543 1.13530807 1.56745633 -0.18303346 0.36164938 -0.06346764 1.21531499 -0.89910554 -1.40787918 11 | -1.12524676 -0.00864339 -1.33609032 1.31207029 -0.36761365 -0.00018681 -0.30084566 -0.23145265 -0.74799084 -0.59403938 12 | -0.90237070 0.45160586 0.75214102 -0.95538746 -0.56831954 0.40938122 -0.04245299 0.18475471 -0.27915695 0.51915529 13 | -0.77067666 0.15093353 0.68773566 -0.57317156 -0.97420057 -0.20681026 0.88032310 -0.82610087 0.17999707 -0.29745934 14 | -1.15307026 -0.32292285 0.18978239 0.30256726 -0.72892889 0.18832398 0.22273390 0.42524669 0.58299677 0.99674518 15 | 0.07856457 0.39175199 -0.54871816 -0.57061740 -0.16689791 -1.69730939 0.06632503 -1.12584069 0.60284344 0.28841500 16 | -0.52684464 -0.20575482 0.64905908 -0.24393898 -1.06267381 0.03502112 -0.11748271 1.66340082 -0.13850076 0.07537621 17 | -0.47061658 0.47953774 0.48432729 1.13504873 -1.91592202 0.81241476 -0.32339924 -1.54831627 0.06823544 -1.06178059 18 | -1.06954241 0.13742645 0.57560064 -0.75301943 0.88482670 0.29303905 0.35650245 -0.33545293 -1.91888009 0.32482991 19 | -1.03504661 -0.34538603 -0.27534948 1.83335703 -1.49401408 0.84639045 -0.60178770 -0.01158083 1.26517227 0.28473300 20 | 1.38575584 0.32399689 1.17907192 2.53966677 3.56711040 1.66548094 1.08834131 -0.04707163 -0.17320314 0.57760581 21 | -0.23305644 -0.09717680 -0.95934336 0.09077838 -0.08525254 -1.49445946 0.03225266 -1.40194076 0.13031365 0.08843243 22 | 0.02162022 -0.81667443 0.74249760 0.64898313 -1.37600656 -0.42308858 -0.35527804 2.66148868 -0.79678867 -2.00628726 23 | -0.84844980 0.28851219 0.78366160 -0.81072631 -0.67235303 -0.15153417 0.77638053 -0.80712560 -0.80680521 -0.90465115 24 | -1.18328727 0.09999955 0.19518756 -0.56714702 -0.59587734 0.59978413 -0.30115119 0.24745019 -0.13041629 0.89618193 25 | -1.53101960 -0.71540852 -0.41926389 0.80045973 -0.40635728 0.41151797 -0.22650528 0.18435390 -0.43902763 0.12089925 26 | -0.92906489 0.69572999 0.89919449 -1.43663237 -0.47599026 0.58425340 -0.54812151 0.22938308 -0.62424039 0.83371879 27 | -0.09234279 -0.37178216 0.28162542 -0.81611333 1.12199454 0.57360602 0.44552731 -0.02825339 0.79374940 0.46579771 28 | -0.42348754 1.52757496 -0.50598859 -0.79619581 -0.59283222 0.05300863 -0.43585080 0.01124969 -0.27332555 0.62021526 29 | 1.38592956 0.04162645 0.80954019 0.37776796 -0.04509365 0.24892627 0.25861484 -1.83583798 -1.69038567 0.74925846 30 | -0.31705941 0.96747987 -0.53251072 0.35314031 -0.85168810 -0.68466052 0.65923772 -0.77177975 0.35470785 -0.89355733 31 | -1.83336651 -1.09395929 -0.52739576 0.33369163 0.29246396 -0.01761053 0.19133871 0.48375976 -1.15450806 0.45617876 32 | -0.83423115 0.31761802 0.24375332 0.81378498 -1.37893893 1.02204143 -0.78841174 -0.22048844 0.36815355 -0.06845963 33 | -1.31126407 -0.62975721 -0.48371481 1.86369781 -0.97228171 0.70734388 -0.55975151 -0.39409357 -0.16095810 -0.60234304 34 | 0.03195755 2.22253737 -1.83175754 0.29387090 -0.66444342 -0.44702516 -0.40242998 -0.21927208 0.00460382 -0.03906276 35 | -0.44463075 -0.84057964 0.63644849 1.19250187 -1.20200029 -0.83328958 1.04342885 1.41196500 1.06598833 -1.41139950 36 | 0.14991816 -1.01994051 0.05447314 -1.65002156 0.13443526 0.12313703 -0.47469355 1.05236129 0.14773811 -1.24894552 37 | 0.04464885 0.16113027 0.38331977 -0.02009018 0.96113087 1.40983900 -0.84567245 -0.01649369 0.34051454 -0.87504595 38 | 0.36571005 -1.56065330 0.07434649 1.50518675 -0.96458761 -1.48478386 -1.70655043 -0.61943276 -0.60257329 1.59481713 39 | -0.97929022 0.37632239 0.29814010 0.31254022 -1.18423774 0.97479713 -0.64014547 -0.81908067 -1.10794742 -0.83755539 40 | -1.11717627 -0.00307389 -1.09116626 0.26970441 0.13508268 -0.61492125 0.51105583 0.34528042 -0.54990147 0.41838264 41 | -0.14976432 1.71530503 -0.60162676 0.35680228 -1.65240343 0.49015696 -0.69036640 -1.17202176 -0.19841900 -0.75551965 42 | 0.04529004 -0.19828478 0.11821073 1.08220068 0.23698057 1.17103519 0.34895772 -0.18164439 -2.14582832 -1.19109991 43 | 1.70002131 0.48016222 1.88968257 0.45379290 -2.35970982 -0.94224810 -0.78687482 -0.29203467 -0.17642202 1.06802958 44 | 2.01596095 0.20897274 -0.27600555 1.95480390 -1.43249884 -2.75856318 -1.01995283 -0.28316000 -0.82644420 2.10281832 45 | -1.13443817 -0.17204458 0.33679768 -0.27048923 0.73266942 0.24274568 0.59138021 0.21780230 -0.92413810 1.06370608 46 | -0.98828643 -0.09434609 0.00109299 1.18805398 -1.46561912 0.81919328 -0.44415404 0.21116285 1.20903048 0.71669069 47 | -0.72279446 0.93154627 -0.81871884 -0.01600453 -0.53970325 0.01498716 -0.25347646 -0.17290607 -0.74361252 0.00648678 48 | -1.08390633 0.03947565 0.40059719 -0.46022725 -0.41585556 0.21366929 0.13838587 -0.47107928 -1.23651029 -0.11584764 49 | 0.00216874 -1.29215810 -0.93534345 0.03375618 1.15659585 1.09304324 -0.29837351 -0.60178181 0.36281477 -0.40888404 50 | 0.52532436 1.39626370 -0.22014424 -0.73262672 0.30581759 -0.52167860 -2.25953031 0.46321842 3.43332735 0.46062067 51 | -0.45443846 -0.28927112 0.82048239 -0.48303730 1.63039155 -0.10347901 -1.05657065 0.49268591 1.54618290 0.56309888 52 | 1.40959532 0.74759362 -0.28608501 0.27705832 -0.33591978 -1.84373011 -1.23966777 -1.66002955 1.50763025 0.48040179 53 | -0.43678845 0.33086010 0.88732347 -1.72849461 0.11952722 0.21553401 -1.86213888 -0.70337923 0.40270554 -0.77640065 54 | 0.29898596 -0.88918534 -0.48300332 -0.88686514 1.56380031 1.32810389 -0.46301864 -0.67259550 0.38343907 -0.76660822 55 | 0.08520777 1.92463423 -1.61639841 0.74973382 0.71068404 -0.56312214 0.30520656 0.09191679 -0.12915421 0.49979138 56 | 1.46264363 -1.32136124 -1.16814926 -0.49515223 -1.05064670 2.33526108 0.53088515 2.94361558 0.36397937 -0.94513673 57 | 0.49930936 0.26431352 1.39359689 2.20497098 1.55212490 0.38558939 -0.84676368 -1.19938168 0.44665134 -0.34985381 58 | 0.17082481 -1.53609269 -0.60256579 -0.44487596 -0.39188098 -0.60918747 0.31786215 -0.89423040 -1.29331911 1.52036097 59 | -1.00600038 -0.00342894 0.32222206 -0.45967963 -0.70361285 0.15410151 0.29479721 -0.83796015 -0.77860313 0.06488531 60 | -0.71654094 -0.92395670 -0.40143293 -1.20148149 0.40923175 0.31658492 0.09578399 -0.35069794 0.08860366 -0.19767759 61 | 0.30079255 -0.47039020 1.19549071 1.85250754 1.84196302 -0.45367744 0.37192562 -0.10181227 2.01655054 1.86040328 62 | 0.24738662 -0.11054275 -1.30571754 -0.69464740 0.54014729 -0.49299451 -1.07672948 0.52369552 0.31652198 -1.05270031 63 | -0.10465185 0.35722518 -0.47924901 -0.70022470 0.74527201 -1.57175167 -0.44537700 -0.64204043 1.23736187 -1.66736977 64 | -0.94939580 -0.74530357 -1.48286849 0.98155377 0.43973526 -0.70789532 -0.92401084 -0.00584182 1.19858153 -0.04647903 65 | 0.09932848 2.33570816 -0.26467315 -0.18505558 -1.55778004 0.60292955 -0.90428923 -0.20693357 0.42278864 0.19032118 66 | 0.04508338 0.78106454 -0.27600195 -0.09640168 1.72086368 -0.56565486 -1.24282403 -0.28538553 0.30640099 -0.82790279 67 | -0.44652941 0.56926591 0.86995449 0.78041027 -1.67776340 0.32944929 0.39696722 -1.49314487 -0.13224638 -2.05005879 68 | 1.34180368 -1.55432714 -0.37924090 -0.06244875 1.12817789 0.96514746 -0.22702614 0.90001787 1.10538484 -0.83477651 69 | 0.82116309 -1.98730234 -0.02047783 0.19936516 -0.98955496 -1.28722142 0.57852564 2.07999827 0.68875129 2.14566335 70 | -1.07014037 -0.92175770 0.50316074 0.11384076 -0.20867529 -1.43877041 2.43904718 0.31424698 1.56982905 0.03966430 71 | -0.15803969 1.19897830 -0.61401183 1.19572542 0.13917295 0.23960950 0.05792489 -0.31790412 0.13085295 0.23758776 72 | -0.30859447 1.49147908 -1.40297555 0.70836448 -1.01726774 -0.00316376 -0.56299282 -0.99936630 -0.71630939 -1.02912223 73 | -0.62851045 -0.91052101 0.43614244 1.18981046 0.69712166 -0.18974981 0.51099700 2.27957261 -0.41239557 0.11391618 74 | -0.11507422 1.46794464 -0.59191346 0.91320047 -1.37098284 0.17899332 -0.26412797 -1.51509975 -0.70757978 -1.51104646 75 | 0.01131367 0.02950616 0.22913061 0.29649653 0.64266779 1.43878094 -0.66973461 0.14899644 0.76185375 0.05769929 76 | -1.12504966 0.22621122 -1.08437257 -0.25974473 0.13452861 -0.38244403 0.16790930 0.29589018 -0.70621292 0.64525329 77 | 0.57740062 2.75364335 0.36148148 -0.21809540 0.34690244 0.30154273 -0.03013403 0.61263871 0.61132974 1.58991559 78 | -0.44335343 1.37615279 -0.55536581 -0.46687309 -0.64625296 0.00790792 -0.38870047 0.32986527 0.27946551 0.96212057 79 | -0.23085803 -0.83412714 0.53552846 0.85029884 1.80354126 -0.30851770 -1.39428810 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-0.48737686 0.47364949 0.61023040 1.96452942 -0.62958705 1.20493470 -0.45085321 -0.11674105 0.54055213 -0.01926355 89 | 2.26467721 -2.03947494 -1.20165852 -1.52265945 -0.35049593 0.63088858 2.71172252 -1.38621781 0.58405365 -0.22470565 90 | 0.82902736 -1.51533614 -0.79756256 0.39569892 0.89314309 0.55673892 0.05065398 -0.76086694 -1.04692617 1.32969189 91 | 1.01203133 1.61296051 0.44418396 -0.15523835 0.61301352 -1.24095176 1.12231468 2.28255092 -0.17256778 0.16127624 92 | -1.17604360 0.13763413 0.63890682 -0.69109552 1.16845808 0.32808505 0.27261449 0.07736673 -2.38652150 0.15728090 93 | 1.11788312 -0.41125204 -1.97041881 -1.35798622 0.92342051 0.01525892 -1.57128505 -0.64426551 0.37034502 -1.67698809 94 | 2.62200866 -0.37999883 -2.09864987 -0.45269842 -0.59319638 -0.86873296 1.09733315 -0.71793110 -0.64755663 1.52800036 95 | 1.10870247 -0.83760891 -1.16880669 -1.03806809 -0.78527228 2.15184245 1.33508363 -0.92591396 1.23744004 0.68169215 96 | -0.94524070 -1.33773648 -0.80319684 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