├── .gitignore ├── LICENSE ├── Manifest.toml ├── POLLU ├── POLLU.jl ├── checkpoint │ └── mymodel.bson └── figs │ ├── loss_grad.png │ └── pred.png ├── Project.toml ├── README.md └── ROBER ├── ROBER.jl ├── checkpoint └── mymodel.bson └── figs ├── loss_grad.png └── pred.png /.gitignore: -------------------------------------------------------------------------------- 1 | # Files generated by invoking Julia with --code-coverage 2 | *.jl.cov 3 | *.jl.*.cov 4 | 5 | # Files generated by invoking Julia with --track-allocation 6 | *.jl.mem 7 | 8 | # System-specific files and directories generated by the BinaryProvider and BinDeps packages 9 | # They contain absolute paths specific to the host computer, and so should not be committed 10 | deps/deps.jl 11 | deps/build.log 12 | deps/downloads/ 13 | deps/usr/ 14 | deps/src/ 15 | 16 | # Build artifacts for creating documentation generated by the Documenter package 17 | docs/build/ 18 | docs/site/ 19 | 20 | # File generated by Pkg, the package manager, based on a corresponding Project.toml 21 | # It records a fixed state of all packages used by the project. As such, it should not be 22 | # committed for packages, but should be committed for applications that require a static 23 | # environment. 24 | # Manifest.toml 25 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2021 Deng Energy and Nanotechnology Group 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /Manifest.toml: -------------------------------------------------------------------------------- 1 | # This file is machine-generated - editing it directly is not advised 2 | 3 | julia_version = "1.8.4" 4 | manifest_format = "2.0" 5 | project_hash = "1f6c22a7177e08331d31510a004c3c41192d3e14" 6 | 7 | [[deps.AbstractAlgebra]] 8 | deps = ["GroupsCore", "InteractiveUtils", "LinearAlgebra", "MacroTools", "Markdown", "Random", "RandomExtensions", "SparseArrays", "Test"] 9 | git-tree-sha1 = "29e65c331f97db9189ef00a4c7aed8127c2fd2d4" 10 | uuid = "c3fe647b-3220-5bb0-a1ea-a7954cac585d" 11 | version = "0.27.10" 12 | 13 | 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= ["DataStructures"] 1936 | git-tree-sha1 = "a4ada03f999bd01b3a25dcaa30b2d929fe537e00" 1937 | uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" 1938 | version = "1.1.0" 1939 | 1940 | [[deps.SparseArrays]] 1941 | deps = ["LinearAlgebra", "Random"] 1942 | uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" 1943 | 1944 | [[deps.SparseDiffTools]] 1945 | deps = ["Adapt", "ArrayInterface", "Compat", "DataStructures", "FiniteDiff", "ForwardDiff", "Graphs", "LinearAlgebra", "Requires", "SparseArrays", "StaticArrays", "VertexSafeGraphs"] 1946 | git-tree-sha1 = "e19ac47477c9a8fcca06dab5e5471417d5d9d723" 1947 | uuid = "47a9eef4-7e08-11e9-0b38-333d64bd3804" 1948 | version = "1.31.0" 1949 | 1950 | [[deps.Sparspak]] 1951 | deps = ["Libdl", "LinearAlgebra", "Logging", "OffsetArrays", "Printf", "SparseArrays", "Test"] 1952 | git-tree-sha1 = "342cf4b449c299d8d1ceaf00b7a49f4fbc7940e7" 1953 | uuid = "e56a9233-b9d6-4f03-8d0f-1825330902ac" 1954 | version = "0.3.9" 1955 | 1956 | [[deps.SpecialFunctions]] 1957 | deps 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1980 | [[deps.StaticArrays]] 1981 | deps = ["LinearAlgebra", "Random", "StaticArraysCore", "Statistics"] 1982 | git-tree-sha1 = "2d7d9e1ddadc8407ffd460e24218e37ef52dd9a3" 1983 | uuid = "90137ffa-7385-5640-81b9-e52037218182" 1984 | version = "1.5.16" 1985 | 1986 | [[deps.StaticArraysCore]] 1987 | git-tree-sha1 = "6b7ba252635a5eff6a0b0664a41ee140a1c9e72a" 1988 | uuid = "1e83bf80-4336-4d27-bf5d-d5a4f845583c" 1989 | version = "1.4.0" 1990 | 1991 | [[deps.Statistics]] 1992 | deps = ["LinearAlgebra", "SparseArrays"] 1993 | uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" 1994 | 1995 | [[deps.StatsAPI]] 1996 | deps = ["LinearAlgebra"] 1997 | git-tree-sha1 = "f9af7f195fb13589dd2e2d57fdb401717d2eb1f6" 1998 | uuid = "82ae8749-77ed-4fe6-ae5f-f523153014b0" 1999 | version = "1.5.0" 2000 | 2001 | [[deps.StatsBase]] 2002 | deps = ["DataAPI", "DataStructures", "LinearAlgebra", "LogExpFunctions", "Missings", "Printf", "Random", "SortingAlgorithms", "SparseArrays", "Statistics", "StatsAPI"] 2003 | git-tree-sha1 = "d1bf48bfcc554a3761a133fe3a9bb01488e06916" 2004 | uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" 2005 | version = "0.33.21" 2006 | 2007 | [[deps.StatsFuns]] 2008 | deps = ["ChainRulesCore", "HypergeometricFunctions", "InverseFunctions", "IrrationalConstants", "LogExpFunctions", "Reexport", "Rmath", "SpecialFunctions"] 2009 | git-tree-sha1 = "5aa6250a781e567388f3285fb4b0f214a501b4d5" 2010 | uuid = "4c63d2b9-4356-54db-8cca-17b64c39e42c" 2011 | version = "1.2.1" 2012 | 2013 | [[deps.SteadyStateDiffEq]] 2014 | deps = ["DiffEqBase", "DiffEqCallbacks", "LinearAlgebra", "NLsolve", "Reexport", "SciMLBase"] 2015 | git-tree-sha1 = "8998e426c1d49ef92d4c60cc81acb90ddf92c610" 2016 | uuid = "9672c7b4-1e72-59bd-8a11-6ac3964bc41f" 2017 | version = "1.13.0" 2018 | 2019 | [[deps.StochasticDiffEq]] 2020 | deps = ["Adapt", "ArrayInterface", "DataStructures", "DiffEqBase", "DiffEqNoiseProcess", "DocStringExtensions", "FillArrays", "FiniteDiff", "ForwardDiff", "JumpProcesses", "LevyArea", 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"Xorg_libxcb_jll", "Xorg_xtrans_jll"] 2315 | git-tree-sha1 = "5be649d550f3f4b95308bf0183b82e2582876527" 2316 | uuid = "4f6342f7-b3d2-589e-9d20-edeb45f2b2bc" 2317 | version = "1.6.9+4" 2318 | 2319 | [[deps.Xorg_libXau_jll]] 2320 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2321 | git-tree-sha1 = "4e490d5c960c314f33885790ed410ff3a94ce67e" 2322 | uuid = "0c0b7dd1-d40b-584c-a123-a41640f87eec" 2323 | version = "1.0.9+4" 2324 | 2325 | [[deps.Xorg_libXcursor_jll]] 2326 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libXfixes_jll", "Xorg_libXrender_jll"] 2327 | git-tree-sha1 = "12e0eb3bc634fa2080c1c37fccf56f7c22989afd" 2328 | uuid = "935fb764-8cf2-53bf-bb30-45bb1f8bf724" 2329 | version = "1.2.0+4" 2330 | 2331 | [[deps.Xorg_libXdmcp_jll]] 2332 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2333 | git-tree-sha1 = "4fe47bd2247248125c428978740e18a681372dd4" 2334 | uuid = "a3789734-cfe1-5b06-b2d0-1dd0d9d62d05" 2335 | version = "1.1.3+4" 2336 | 2337 | [[deps.Xorg_libXext_jll]] 2338 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libX11_jll"] 2339 | git-tree-sha1 = "b7c0aa8c376b31e4852b360222848637f481f8c3" 2340 | uuid = "1082639a-0dae-5f34-9b06-72781eeb8cb3" 2341 | version = "1.3.4+4" 2342 | 2343 | [[deps.Xorg_libXfixes_jll]] 2344 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libX11_jll"] 2345 | git-tree-sha1 = "0e0dc7431e7a0587559f9294aeec269471c991a4" 2346 | uuid = "d091e8ba-531a-589c-9de9-94069b037ed8" 2347 | version = "5.0.3+4" 2348 | 2349 | [[deps.Xorg_libXi_jll]] 2350 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libXext_jll", "Xorg_libXfixes_jll"] 2351 | git-tree-sha1 = "89b52bc2160aadc84d707093930ef0bffa641246" 2352 | uuid = "a51aa0fd-4e3c-5386-b890-e753decda492" 2353 | version = "1.7.10+4" 2354 | 2355 | [[deps.Xorg_libXinerama_jll]] 2356 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libXext_jll"] 2357 | git-tree-sha1 = "26be8b1c342929259317d8b9f7b53bf2bb73b123" 2358 | uuid = "d1454406-59df-5ea1-beac-c340f2130bc3" 2359 | version = "1.1.4+4" 2360 | 2361 | [[deps.Xorg_libXrandr_jll]] 2362 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libXext_jll", "Xorg_libXrender_jll"] 2363 | git-tree-sha1 = "34cea83cb726fb58f325887bf0612c6b3fb17631" 2364 | uuid = "ec84b674-ba8e-5d96-8ba1-2a689ba10484" 2365 | version = "1.5.2+4" 2366 | 2367 | [[deps.Xorg_libXrender_jll]] 2368 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libX11_jll"] 2369 | git-tree-sha1 = "19560f30fd49f4d4efbe7002a1037f8c43d43b96" 2370 | uuid = "ea2f1a96-1ddc-540d-b46f-429655e07cfa" 2371 | version = "0.9.10+4" 2372 | 2373 | [[deps.Xorg_libpthread_stubs_jll]] 2374 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2375 | git-tree-sha1 = "6783737e45d3c59a4a4c4091f5f88cdcf0908cbb" 2376 | uuid = "14d82f49-176c-5ed1-bb49-ad3f5cbd8c74" 2377 | version = "0.1.0+3" 2378 | 2379 | [[deps.Xorg_libxcb_jll]] 2380 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "XSLT_jll", "Xorg_libXau_jll", "Xorg_libXdmcp_jll", "Xorg_libpthread_stubs_jll"] 2381 | git-tree-sha1 = "daf17f441228e7a3833846cd048892861cff16d6" 2382 | uuid = "c7cfdc94-dc32-55de-ac96-5a1b8d977c5b" 2383 | version = "1.13.0+3" 2384 | 2385 | [[deps.Xorg_libxkbfile_jll]] 2386 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libX11_jll"] 2387 | git-tree-sha1 = "926af861744212db0eb001d9e40b5d16292080b2" 2388 | uuid = "cc61e674-0454-545c-8b26-ed2c68acab7a" 2389 | version = "1.1.0+4" 2390 | 2391 | [[deps.Xorg_xcb_util_image_jll]] 2392 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] 2393 | git-tree-sha1 = "0fab0a40349ba1cba2c1da699243396ff8e94b97" 2394 | uuid = "12413925-8142-5f55-bb0e-6d7ca50bb09b" 2395 | version = "0.4.0+1" 2396 | 2397 | [[deps.Xorg_xcb_util_jll]] 2398 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libxcb_jll"] 2399 | git-tree-sha1 = "e7fd7b2881fa2eaa72717420894d3938177862d1" 2400 | uuid = "2def613f-5ad1-5310-b15b-b15d46f528f5" 2401 | version = "0.4.0+1" 2402 | 2403 | [[deps.Xorg_xcb_util_keysyms_jll]] 2404 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] 2405 | git-tree-sha1 = "d1151e2c45a544f32441a567d1690e701ec89b00" 2406 | uuid = "975044d2-76e6-5fbe-bf08-97ce7c6574c7" 2407 | version = "0.4.0+1" 2408 | 2409 | [[deps.Xorg_xcb_util_renderutil_jll]] 2410 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] 2411 | git-tree-sha1 = "dfd7a8f38d4613b6a575253b3174dd991ca6183e" 2412 | uuid = "0d47668e-0667-5a69-a72c-f761630bfb7e" 2413 | version = "0.3.9+1" 2414 | 2415 | [[deps.Xorg_xcb_util_wm_jll]] 2416 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] 2417 | git-tree-sha1 = "e78d10aab01a4a154142c5006ed44fd9e8e31b67" 2418 | uuid = "c22f9ab0-d5fe-5066-847c-f4bb1cd4e361" 2419 | version = "0.4.1+1" 2420 | 2421 | [[deps.Xorg_xkbcomp_jll]] 2422 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libxkbfile_jll"] 2423 | git-tree-sha1 = "4bcbf660f6c2e714f87e960a171b119d06ee163b" 2424 | uuid = "35661453-b289-5fab-8a00-3d9160c6a3a4" 2425 | version = "1.4.2+4" 2426 | 2427 | [[deps.Xorg_xkeyboard_config_jll]] 2428 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xkbcomp_jll"] 2429 | git-tree-sha1 = "5c8424f8a67c3f2209646d4425f3d415fee5931d" 2430 | uuid = "33bec58e-1273-512f-9401-5d533626f822" 2431 | version = "2.27.0+4" 2432 | 2433 | [[deps.Xorg_xtrans_jll]] 2434 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2435 | git-tree-sha1 = "79c31e7844f6ecf779705fbc12146eb190b7d845" 2436 | uuid = "c5fb5394-a638-5e4d-96e5-b29de1b5cf10" 2437 | version = "1.4.0+3" 2438 | 2439 | [[deps.Zlib_jll]] 2440 | deps = ["Libdl"] 2441 | uuid = "83775a58-1f1d-513f-b197-d71354ab007a" 2442 | version = "1.2.12+3" 2443 | 2444 | [[deps.Zstd_jll]] 2445 | deps = ["Artifacts", "JLLWrappers", "Libdl"] 2446 | git-tree-sha1 = "c6edfe154ad7b313c01aceca188c05c835c67360" 2447 | uuid = "3161d3a3-bdf6-5164-811a-617609db77b4" 2448 | version = "1.5.4+0" 2449 | 2450 | [[deps.Zygote]] 2451 | deps = ["AbstractFFTs", "ChainRules", "ChainRulesCore", "DiffRules", "Distributed", "FillArrays", "ForwardDiff", "GPUArrays", "GPUArraysCore", "IRTools", "InteractiveUtils", "LinearAlgebra", "LogExpFunctions", "MacroTools", "NaNMath", "Random", "Requires", "SparseArrays", "SpecialFunctions", "Statistics", "ZygoteRules"] 2452 | git-tree-sha1 = "e1af683167eea952684188f5e1e29b9cabc2e5f9" 2453 | uuid = "e88e6eb3-aa80-5325-afca-941959d7151f" 2454 | version = "0.6.55" 2455 | 2456 | [[deps.ZygoteRules]] 2457 | deps = ["MacroTools"] 2458 | git-tree-sha1 = "8c1a8e4dfacb1fd631745552c8db35d0deb09ea0" 2459 | uuid = "700de1a5-db45-46bc-99cf-38207098b444" 2460 | version = "0.2.2" 2461 | 2462 | [[deps.cuDNN]] 2463 | deps = ["CEnum", "CUDA", "CUDNN_jll"] 2464 | git-tree-sha1 = "c0ffcb38d1e8c0bbcd3dab2559cf9c369130b2f2" 2465 | uuid = "02a925ec-e4fe-4b08-9a7e-0d78e3d38ccd" 2466 | version = "1.0.1" 2467 | 2468 | [[deps.fzf_jll]] 2469 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2470 | git-tree-sha1 = "868e669ccb12ba16eaf50cb2957ee2ff61261c56" 2471 | uuid = "214eeab7-80f7-51ab-84ad-2988db7cef09" 2472 | version = "0.29.0+0" 2473 | 2474 | [[deps.libaom_jll]] 2475 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2476 | git-tree-sha1 = "3a2ea60308f0996d26f1e5354e10c24e9ef905d4" 2477 | uuid = "a4ae2306-e953-59d6-aa16-d00cac43593b" 2478 | version = "3.4.0+0" 2479 | 2480 | [[deps.libass_jll]] 2481 | deps = ["Artifacts", "Bzip2_jll", "FreeType2_jll", "FriBidi_jll", "HarfBuzz_jll", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] 2482 | git-tree-sha1 = "5982a94fcba20f02f42ace44b9894ee2b140fe47" 2483 | uuid = "0ac62f75-1d6f-5e53-bd7c-93b484bb37c0" 2484 | version = "0.15.1+0" 2485 | 2486 | [[deps.libblastrampoline_jll]] 2487 | deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] 2488 | uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" 2489 | version = "5.1.1+0" 2490 | 2491 | [[deps.libfdk_aac_jll]] 2492 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2493 | git-tree-sha1 = "daacc84a041563f965be61859a36e17c4e4fcd55" 2494 | uuid = "f638f0a6-7fb0-5443-88ba-1cc74229b280" 2495 | version = "2.0.2+0" 2496 | 2497 | [[deps.libpng_jll]] 2498 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] 2499 | git-tree-sha1 = "94d180a6d2b5e55e447e2d27a29ed04fe79eb30c" 2500 | uuid = "b53b4c65-9356-5827-b1ea-8c7a1a84506f" 2501 | version = "1.6.38+0" 2502 | 2503 | [[deps.libvorbis_jll]] 2504 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Ogg_jll", "Pkg"] 2505 | git-tree-sha1 = "b910cb81ef3fe6e78bf6acee440bda86fd6ae00c" 2506 | uuid = "f27f6e37-5d2b-51aa-960f-b287f2bc3b7a" 2507 | version = "1.3.7+1" 2508 | 2509 | [[deps.micromamba_jll]] 2510 | deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl"] 2511 | git-tree-sha1 = "f272e9232759cc692f9f4edb70440bcf832a3fe1" 2512 | uuid = "f8abcde7-e9b7-5caa-b8af-a437887ae8e4" 2513 | version = "1.3.1+0" 2514 | 2515 | [[deps.nghttp2_jll]] 2516 | deps = ["Artifacts", "Libdl"] 2517 | uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" 2518 | version = "1.48.0+0" 2519 | 2520 | [[deps.p7zip_jll]] 2521 | deps = ["Artifacts", "Libdl"] 2522 | uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" 2523 | version = "17.4.0+0" 2524 | 2525 | [[deps.x264_jll]] 2526 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2527 | git-tree-sha1 = "4fea590b89e6ec504593146bf8b988b2c00922b2" 2528 | uuid = "1270edf5-f2f9-52d2-97e9-ab00b5d0237a" 2529 | version = "2021.5.5+0" 2530 | 2531 | [[deps.x265_jll]] 2532 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] 2533 | git-tree-sha1 = "ee567a171cce03570d77ad3a43e90218e38937a9" 2534 | uuid = "dfaa095f-4041-5dcd-9319-2fabd8486b76" 2535 | version = "3.5.0+0" 2536 | 2537 | [[deps.xkbcommon_jll]] 2538 | deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Wayland_jll", "Wayland_protocols_jll", "Xorg_libxcb_jll", "Xorg_xkeyboard_config_jll"] 2539 | git-tree-sha1 = "9ebfc140cc56e8c2156a15ceac2f0302e327ac0a" 2540 | uuid = "d8fb68d0-12a3-5cfd-a85a-d49703b185fd" 2541 | version = "1.4.1+0" 2542 | -------------------------------------------------------------------------------- /POLLU/POLLU.jl: -------------------------------------------------------------------------------- 1 | using DiffEqFlux, OrdinaryDiffEq, Flux, Optim, Plots 2 | using DiffEqSensitivity 3 | using Zygote 4 | using ForwardDiff 5 | using LinearAlgebra 6 | using Random 7 | using Statistics 8 | using ProgressBars, Printf 9 | using Flux.Optimise: update! 10 | using Flux.Losses: mae, mse 11 | using BSON: @save, @load 12 | 13 | dir = @__DIR__ 14 | dir = dir*"/" 15 | cd(dir) 16 | mkpath(dir*"figs") 17 | mkpath(dir*"checkpoint") 18 | 19 | is_restart = false 20 | n_epoch = 25000; 21 | ntotal = 20 22 | n_plot = 50; 23 | grad_max = 1.e2; 24 | batch_size = ntotal; 25 | 26 | 27 | opt = ADAMW(0.005, (0.9, 0.999), 1.f-6); 28 | 29 | 30 | lb = 1.e-6; 31 | ub = 1.e5; 32 | ode_solver = AutoTsit5(Rosenbrock23(autodiff=false)); 33 | 34 | 35 | k1 = .35e0 36 | k2 = .266e2 37 | k3 = .123e5 38 | k4 = .86e-3 39 | k5 = .82e-3 40 | k6 = .15e5 41 | k7 = .13e-3 42 | k8 = .24e5 43 | k9 = .165e5 44 | k10 = .9e4 45 | k11 = .22e-1 46 | k12 = .12e5 47 | k13 = .188e1 48 | k14 = .163e5 49 | k15 = .48e7 50 | k16 = .35e-3 51 | k17 = .175e-1 52 | k18 = .1e9 53 | k19 = .444e12 54 | k20 = .124e4 55 | k21 = .21e1 56 | k22 = .578e1 57 | k23 = .474e-1 58 | k24 = .178e4 59 | k25 = .312e1 60 | 61 | function pollu!(dy, y, p, t) 62 | r1 = k1 * y[1] 63 | r2 = k2 * y[2] * y[4] 64 | r3 = k3 * y[5] * y[2] 65 | r4 = k4 * y[7] 66 | r5 = k5 * y[7] 67 | r6 = k6 * y[7] * y[6] 68 | r7 = k7 * y[9] 69 | r8 = k8 * y[9] * y[6] 70 | r9 = k9 * y[11] * y[2] 71 | r10 = k10 * y[11] * y[1] 72 | r11 = k11 * y[13] 73 | r12 = k12 * y[10] * y[2] 74 | r13 = k13 * y[14] 75 | r14 = k14 * y[1] * y[6] 76 | r15 = k15 * y[3] 77 | r16 = k16 * y[4] 78 | r17 = k17 * y[4] 79 | r18 = k18 * y[16] 80 | r19 = k19 * y[16] 81 | r20 = k20 * y[17] * y[6] 82 | r21 = k21 * y[19] 83 | r22 = k22 * y[19] 84 | r23 = k23 * y[1] * y[4] 85 | r24 = k24 * y[19] * y[1] 86 | r25 = k25 * y[20] 87 | 88 | dy[1] = -r1 - r10 - r14 - r23 - r24 + r2 + r3 + r9 + r11 + r12 + r22 + r25 89 | dy[2] = -r2 - r3 - r9 - r12 + r1 + r21 90 | dy[3] = -r15 + r1 + r17 + r19 + r22 91 | dy[4] = -r2 - r16 - r17 - r23 + r15 92 | dy[5] = -r3 + r4 + r4 + r6 + r7 + r13 + r20 93 | dy[6] = -r6 - r8 - r14 - r20 + r3 + r18 + r18 94 | dy[7] = -r4 - r5 - r6 + r13 95 | dy[8] = r4 + r5 + r6 + r7 96 | dy[9] = -r7 - r8 97 | dy[10] = -r12 + r7 + r9 98 | dy[11] = -r9 - r10 + r8 + r11 99 | dy[12] = r9 100 | dy[13] = -r11 + r10 101 | dy[14] = -r13 + r12 102 | dy[15] = r14 103 | dy[16] = -r18 - r19 + r16 104 | dy[17] = -r20 105 | dy[18] = r20 106 | dy[19] = -r21 - r22 - r24 + r23 + r25 107 | dy[20] = -r25 + r24 108 | end 109 | 110 | 111 | u0 = zeros(20); 112 | u0[2] = 0.2; 113 | u0[4] = 0.04; 114 | u0[7] = 0.1; 115 | u0[8] = 0.3; 116 | u0[9] = 0.01; 117 | u0[17] = 0.007; 118 | 119 | 120 | tspan = (0.0, 60.0); 121 | t_end = tspan[2]; 122 | k = [0.04, 3e7, 1e4]; 123 | tsteps = range(0, t_end, length=ntotal); 124 | prob_rober = ODEProblem(pollu!, u0, tspan, k); 125 | sol_rober = solve(prob_rober, ode_solver, saveat=tsteps, abstol=1.f-6, reltol=1e-12); 126 | normdata = Array(sol_rober) 127 | 128 | 129 | i_slow = 1:20 130 | nslow = length(i_slow) 131 | yscale = maximum(normdata, dims=2)[i_slow] - minimum(normdata, dims=2)[i_slow] 132 | 133 | 134 | nslow = length(i_slow); 135 | node = 10; 136 | dudt2 = Chain(x -> x, 137 | Dense(nslow, node, gelu), 138 | Dense(node, node, gelu), 139 | Dense(node, node, gelu), 140 | Dense(node, nslow)) 141 | 142 | p, re = Flux.destructure(dudt2); 143 | rep = re(p) 144 | 145 | function dudt!(du, u, p, t) 146 | du .= rep(u) .* yscale / t_end 147 | end 148 | 149 | prob = ODEProblem(dudt!, u0[i_slow], tspan) 150 | sense = DiffEqSensitivity.BacksolveAdjoint(checkpointing=true; autojacvec=DiffEqSensitivity.ZygoteVJP()); 151 | 152 | 153 | function predict_n_ode(p, sample) 154 | global rep = re(p) 155 | _prob = remake(prob, p=p, tspan=[0, tsteps[sample]]) 156 | pred = Array(solve(_prob, ode_solver, saveat=tsteps[1:sample], abstol=lb, sensealg=sense)) 157 | end 158 | pred = predict_n_ode(p, ntotal) 159 | 160 | 161 | function loss_n_ode(p, sample=ntotal) 162 | pred = predict_n_ode(p, sample) 163 | loss = mae(pred ./ yscale, normdata[i_slow, 1:size(pred)[2]] ./ yscale) 164 | return loss 165 | end 166 | loss_n_ode(p, ntotal) 167 | 168 | 169 | list_loss = [] 170 | list_grad = [] 171 | iter = 1 172 | cb = function (p, loss_mean, g_norm) 173 | global list_loss, list_grad, iter 174 | push!(list_loss, loss_mean) 175 | push!(list_grad, g_norm) 176 | 177 | if iter % n_plot == 0 178 | pred = predict_n_ode(p, ntotal) 179 | 180 | list_plt = [] 181 | for i in 1:nslow 182 | j = i_slow[i] 183 | plt = scatter(tsteps[:], normdata[j,:], xscale=:identity, label="data") 184 | plot!(plt, tsteps[:], pred[i,:], lw=2, xscale=:identity, label="pred", framestyle=:box) 185 | if i == 1 186 | plot!(plt, legend=:best) 187 | else 188 | plot!(plt, legend=false) 189 | end 190 | push!(list_plt, plt) 191 | end 192 | plt_all = plot(list_plt..., size=(1500, 1500)) 193 | png(plt_all, "figs/pred.png") 194 | 195 | plt_loss = plot(list_loss, xscale=:identity, yscale=:log10, label="loss", legend=:topright) 196 | plt_grad = plot(list_grad, xscale=:identity, yscale=:log10, label="grad_norm", legend=:bottomright) 197 | xlabel!(plt_loss, "Epoch") 198 | xlabel!(plt_grad, "Epoch") 199 | ylabel!(plt_loss, "Loss") 200 | ylabel!(plt_grad, "Gradient Norm") 201 | plt_all = plot([plt_loss, plt_grad]..., framestyle=:box, layout=(1,2))#, size=(1000, 400)) 202 | plot!(plt_all, xtickfontsize=10, ytickfontsize=10, xguidefontsize=12, yguidefontsize=12) 203 | png(plt_all, "figs/loss_grad") 204 | 205 | @save "./checkpoint/mymodel.bson" p opt list_loss list_grad iter 206 | end 207 | iter += 1 208 | return false 209 | end 210 | 211 | if is_restart 212 | @load "./checkpoint/mymodel.bson" p opt list_loss list_grad iter 213 | iter += 1 214 | end 215 | 216 | epochs = ProgressBar(iter:n_epoch); 217 | for epoch in epochs 218 | global p 219 | sample = rand(batch_size:ntotal) 220 | 221 | loss = loss_n_ode(p, sample) 222 | grad = ForwardDiff.gradient(x -> loss_n_ode(x, sample), p) 223 | grad_norm = norm(grad, 2) 224 | grad = grad ./ grad_norm .* grad_max 225 | 226 | update!(opt, p, grad) 227 | 228 | set_description(epochs, string(@sprintf("Loss: %.4e grad: %.2e", loss, grad_norm))) 229 | cb(p, loss, grad_norm) 230 | end 231 | -------------------------------------------------------------------------------- /POLLU/checkpoint/mymodel.bson: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DENG-MIT/StiffNeuralODE/95215b911b976f6ada7d99006dce5efd412952da/POLLU/checkpoint/mymodel.bson -------------------------------------------------------------------------------- /POLLU/figs/loss_grad.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DENG-MIT/StiffNeuralODE/95215b911b976f6ada7d99006dce5efd412952da/POLLU/figs/loss_grad.png -------------------------------------------------------------------------------- /POLLU/figs/pred.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DENG-MIT/StiffNeuralODE/95215b911b976f6ada7d99006dce5efd412952da/POLLU/figs/pred.png -------------------------------------------------------------------------------- /Project.toml: -------------------------------------------------------------------------------- 1 | [deps] 2 | BSON = "fbb218c0-5317-5bc6-957e-2ee96dd4b1f0" 3 | BoundaryValueDiffEq = "764a87c0-6b3e-53db-9096-fe964310641d" 4 | CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" 5 | Cairo_jll = "83423d85-b0ee-5818-9007-b63ccbeb887a" 6 | CurveFit = "5a033b19-8c74-5913-a970-47c3779ef25c" 7 | DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" 8 | DiffEqFlux = "aae7a2af-3d4f-5e19-a356-7da93b79d9d0" 9 | DiffEqSensitivity = "41bf760c-e81c-5289-8e54-58b1f1f8abe2" 10 | DifferentialEquations = "0c46a032-eb83-5123-abaf-570d42b7fbaa" 11 | Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f" 12 | DomainSets = "5b8099bc-c8ec-5219-889f-1d9e522a28bf" 13 | Flux = "587475ba-b771-5e3f-ad9e-33799f191a9c" 14 | ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" 15 | Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59" 16 | JLD = "4138dd39-2aa7-5051-a626-17a0bb65d9c8" 17 | JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819" 18 | LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" 19 | LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" 20 | MethodOfLines = "94925ecb-adb7-4558-8ed8-f975c56a0bf4" 21 | ModelingToolkit = "961ee093-0014-501f-94e3-6117800e7a78" 22 | Optim = "429524aa-4258-5aef-a3af-852621145aeb" 23 | OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed" 24 | PkgVersion = "eebad327-c553-4316-9ea0-9fa01ccd7688" 25 | Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80" 26 | Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" 27 | ProgressBars = "49802e3a-d2f1-5c88-81d8-b72133a6f568" 28 | PythonPlot = "274fc56d-3b97-40fa-a1cd-1b4a50311bf9" 29 | ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267" 30 | SciMLSensitivity = "1ed8b502-d754-442c-8d5d-10ac956f44a1" 31 | StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" 32 | Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" 33 | Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f" 34 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Introduction 2 | 3 | This repository contains the source codes of the demonstration examples with Robertson and Pollution models in [this paper](https://doi.org/10.1063/5.0060697). 4 | 5 | # Update logs 6 | 7 | - July 25, 2021: First commit 8 | 9 | - June 6, 2023: The source code has been updated for compatibility with the updated dependencies such as DiffEqFlux.jl and DiffEqSensitivity.jl. 10 | 11 | # Versions of Julia and Dependencies 12 | 13 | The source codes were tested with the following environments. 14 | 15 | - julia_version = "1.8.4" 16 | 17 | - Packages: please check out Project.toml and Manifest.toml. 18 | 19 | 20 | # Citation 21 | 22 | If you use the code in your research or if you find our paper useful, please cite [this paper](https://doi.org/10.1063/5.0060697): 23 | 24 | ``` 25 | @Article{kim2021stiff, 26 | author = {Kim, Suyong and Ji, Weiqi and Deng, Sili and Ma, Yingbo and Rackauckas, Christopher}, 27 | title = "{Stiff neural ordinary differential equations}", 28 | journal = {Chaos: An Interdisciplinary Journal of Nonlinear Science}, 29 | volume = {31}, 30 | number = {9}, 31 | year = {2021}, 32 | month = {09}, 33 | issn = {1054-1500}, 34 | doi = {10.1063/5.0060697}, 35 | } 36 | ``` 37 | 38 | # Contact 39 | 40 | If you have any questions or if the code does not work due to deprecated functions in the dependencies, please contact one of the authors. 41 | 42 | Suyong Kim: suyong@mit.edu 43 | 44 | Dr. Weiqi Ji: weiqiji@mit.edu 45 | 46 | Dr. Sili Deng: silideng@mit.edu 47 | -------------------------------------------------------------------------------- /ROBER/ROBER.jl: -------------------------------------------------------------------------------- 1 | using DiffEqFlux, OrdinaryDiffEq, Flux, Optim, Plots 2 | using DiffEqSensitivity 3 | using Zygote 4 | using ForwardDiff 5 | using LinearAlgebra 6 | using Random 7 | using Statistics 8 | using ProgressBars, Printf 9 | using Flux.Optimise: update! 10 | using Flux.Losses: mae, mse 11 | using BSON: @save, @load 12 | 13 | 14 | dir = @__DIR__ 15 | dir = dir*"/" 16 | cd(dir) 17 | mkpath(dir*"figs") 18 | mkpath(dir*"checkpoint") 19 | 20 | is_restart = false; 21 | n_epoch = 50000; 22 | ntotal = 50 23 | n_plot = 200; 24 | 25 | batch_size = 50; 26 | opt = ADAMW(0.005, (0.9, 0.999), 1.f-6); 27 | lb = 1.e-6; 28 | ode_solver = AutoTsit5(Rosenbrock23(autodiff=false)); 29 | 30 | function rober!(du, u, k, t) 31 | y1, y2, y3 = u 32 | k1, k2, k3 = k 33 | du[1] = -k1 * y1 + k3 * y2 * y3 34 | du[2] = k1 * y1 - k3 * y2 * y3 - k2 * y2^2 35 | du[3] = k2 * y2^2 36 | end 37 | 38 | u0 = [1.0, 0, 0]; 39 | tspan = (0.0, 1e5); 40 | t_end = tspan[2]; 41 | k = [0.04, 3e7, 1e4]; 42 | tsteps = 10 .^ (range(-5, log10(tspan[2]), length=ntotal)); 43 | prob_rober = ODEProblem(rober!, u0, tspan, k); 44 | sol_rober = solve(prob_rober, ode_solver, saveat=tsteps, abstol=1.f-8); 45 | normdata = Array(sol_rober) 46 | 47 | yscale = maximum(normdata, dims = 2) #scale for each species 48 | 49 | i_slow = [1, 2, 3]; 50 | nslow = length(i_slow); 51 | node = 5; 52 | dudt2 = Chain(x -> x, 53 | Dense(nslow, node, gelu), 54 | Dense(node, node, gelu), 55 | Dense(node, node, gelu), 56 | Dense(node, node, gelu), 57 | Dense(node, node, gelu), 58 | Dense(node, node, gelu), 59 | Dense(node, nslow)) 60 | 61 | p, re = Flux.destructure(dudt2); 62 | rep = re(p) 63 | 64 | yscale_ = yscale[:, 1] 65 | function dudt!(du, u, p, t) 66 | du .= rep(u) .* yscale_ /t_end 67 | end 68 | 69 | prob = ODEProblem(dudt!, u0[i_slow], tspan) 70 | sense = DiffEqSensitivity.BacksolveAdjoint(checkpointing=true; autojacvec=DiffEqSensitivity.ZygoteVJP()); 71 | function predict_n_ode(p, sample) 72 | global rep = re(p) 73 | _prob = remake(prob, p=p, tspan=[0, tsteps[sample]]) 74 | pred = Array(solve(_prob, ode_solver, saveat=tsteps[1:sample], abstol=lb, sensealg=sense)) 75 | end 76 | pred = predict_n_ode(p, ntotal) 77 | 78 | function loss_n_ode(p, sample=ntotal) 79 | pred = predict_n_ode(p, sample) 80 | loss = mae(pred ./ yscale, normdata[i_slow, 1:size(pred)[2]] ./ yscale) 81 | return loss 82 | end 83 | loss_n_ode(p, ntotal) 84 | 85 | list_loss = [] 86 | list_grad = [] 87 | iter = 1 88 | cb = function (p, loss_mean, g_norm) 89 | global list_loss, list_grad, iter 90 | push!(list_loss, loss_mean) 91 | push!(list_grad, g_norm) 92 | 93 | if iter % n_plot == 0 94 | pred = predict_n_ode(p, ntotal) 95 | 96 | list_plt = [] 97 | for i in 1:nslow 98 | j = i_slow[i] 99 | plt = scatter(tsteps[2:end], normdata[j,2:end], xscale=:log10, label="data") 100 | plot!(plt, tsteps[2:end], pred[i,2:end], lw=2, xscale=:log10, label="pred", framestyle=:box) 101 | plot!(plt, xtickfontsize=11, ytickfontsize=11, xguidefontsize=12, yguidefontsize=12) 102 | ylabel!(plt, "y$j") 103 | xlabel!(plt, "Time") 104 | if i == 1 105 | plot!(plt, legend=:best) 106 | else 107 | plot!(plt, legend=false) 108 | end 109 | push!(list_plt, plt) 110 | end 111 | plt_all = plot(list_plt..., layouts = (nslow, 1)) 112 | png(plt_all, "figs/pred.png") 113 | 114 | plt_loss = plot(list_loss, xscale=:identity, yscale=:log10, label="loss", legend=:topright) 115 | plt_grad = plot(list_grad, xscale=:identity, yscale=:log10, label="grad_norm", legend=:bottomright) 116 | xlabel!(plt_loss, "Epoch") 117 | xlabel!(plt_grad, "Epoch") 118 | ylabel!(plt_loss, "Loss") 119 | ylabel!(plt_grad, "Gradient Norm") 120 | plt_all = plot([plt_loss, plt_grad]..., framestyle=:box, layout=(1,2))#, size = (1000, 400)) 121 | plot!(plt_all, xtickfontsize=10, ytickfontsize=10, xguidefontsize=12, yguidefontsize=12) 122 | png(plt_all, "figs/loss_grad") 123 | 124 | @save "./checkpoint/mymodel.bson" p opt list_loss list_grad iter 125 | end 126 | iter += 1 127 | return false 128 | end 129 | 130 | if is_restart 131 | @load "./checkpoint/mymodel.bson" p opt list_loss list_grad iter 132 | iter += 1 133 | end 134 | 135 | epochs = ProgressBar(iter:n_epoch); 136 | for epoch in epochs 137 | global p 138 | sample = rand(batch_size:ntotal) 139 | 140 | loss = loss_n_ode(p, sample) 141 | grad = ForwardDiff.gradient(x -> loss_n_ode(x, sample), p) 142 | 143 | grad_norm = norm(grad, 2) 144 | update!(opt, p, grad) 145 | 146 | set_description(epochs, string(@sprintf("Loss: %.4e grad: %.2e", loss, grad_norm))) 147 | cb(p, loss, grad_norm) 148 | end 149 | -------------------------------------------------------------------------------- /ROBER/checkpoint/mymodel.bson: 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