diff --git a/.github/workflows/push.yml b/.github/workflows/push.yml index b72b926..4f49508 100644 --- a/.github/workflows/push.yml +++ b/.github/workflows/push.yml @@ -45,43 +45,6 @@ jobs: with: args: "format --check" version: 0.7.3 - # pypi: - # environment: - # name: "pypi.org" - # url: "https://pypi.org/project/lbster" - # if: "startsWith(github.ref, 'refs/tags/')" - # needs: - # - "build" - # permissions: - # id-token: "write" - # runs-on: "ubuntu-latest" - # steps: - # - uses: "actions/download-artifact@v3" - # with: - # name: "python-package-distributions" - # path: "dist/" - # - uses: "pypa/gh-action-pypi-publish@release/v1" - # release: - # needs: - # - "pypi" - # permissions: - # contents: "write" - # id-token: "write" - # runs-on: "ubuntu-latest" - # steps: - # - uses: "actions/download-artifact@v3" - # with: - # name: "python-package-distributions" - # path: "dist/" - # - uses: "sigstore/gh-action-sigstore-python@v1.2.3" - # with: - # inputs: "./dist/*.tar.gz ./dist/*.whl" - # - env: - # GITHUB_TOKEN: "${{ github.token }}" - # run: "gh release create '${{ github.ref_name }}' --notes '' --repo '${{ github.repository }}'" - # - env: - # GITHUB_TOKEN: "${{ github.token }}" - # run: "gh release upload '${{ github.ref_name }}' dist/** --repo '${{ github.repository }}'" testpypi: environment: name: "test.pypi.org" diff --git a/env.yml b/env.yml index fd88741..251f8a1 100644 --- a/env.yml +++ b/env.yml @@ -6,9 +6,8 @@ channels: - bioconda dependencies: - pip - - python==3.10.* + - python==3.12.* - setuptools - git-lfs - pip: - - -r requirements.in - - -r requirements-dev.in + - -r requirements.txt diff --git a/pyproject.toml b/pyproject.toml index 71ff6f3..eacdc59 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ name = "lbster" readme = "README.md" description = "Language models for Biological Sequence Transformation and Evolutionary Representation." authors = [{name = "Nathan C. Frey", email = "frey.nathan.nf1@gene.com"}] -dynamic = ["version", "optional-dependencies"] +dynamic = ["version"] requires-python = ">=3.10" dependencies = [ "pooch", @@ -35,10 +35,10 @@ dependencies = [ "edlib", "onnx", "onnxscript", - "fair-esm", "einops", "flash-attn; sys_platform == 'linux'", "beignet[datasets,mdtraj]", + "deepspeed", ] [build-system] @@ -54,12 +54,11 @@ lobster_intervene_multiproperty = "lobster.cmdline:intervene_multiproperty" lobster_perplexity = "lobster.cmdline:perplexity" lobster_eval = "lobster.cmdline:eval_embed" -[tool.setuptools.dynamic] -dependencies = {file = ["requirements.in"]} - -[tool.setuptools.dynamic.optional-dependencies] -dev = {file = ["requirements-dev.in"]} -mgm = {file = ["requirements-mgm.in"]} +[project.optional-dependencies] +mgm = [ + "rdkit>=2024.9.4", + "selfies>=2.1.2", +] [tool.setuptools.packages.find] where = ["src"] @@ -112,7 +111,6 @@ ignore = [ [tool.uv] environments = ["sys_platform == 'darwin'", "sys_platform == 'linux'"] constraint-dependencies = ["torch==2.5.1"] -cache-keys = [{file = "requirements.in"}, {file = "requirements-dev.in"}, {file = "requirements-mgm.in"}] [tool.uv.sources] flash_attn = [ @@ -122,3 +120,13 @@ flash_attn = [ { url = "https://github.com/Dao-AILab/flash-attention/releases/download/v2.7.3/flash_attn-2.7.3+cu12torch2.5cxx11abiFalse-cp313-cp313-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.13'"} ] beignet = { git = "https://github.com/Genentech/beignet" } + +[dependency-groups] +dev = [ + "ipykernel>=6.29.5", + "mypy>=1.14.1", + "pre-commit>=4.0.1", + "pytest>=8.3.4", + "pytest-cov>=6.0.0", + "ruff>=0.9.1", +] diff --git a/requirements-dev.in b/requirements-dev.in deleted file mode 100644 index 2342c79..0000000 --- a/requirements-dev.in +++ /dev/null @@ -1,6 +0,0 @@ -mypy -pytest -pytest-cov -pre-commit -ruff -ipykernel diff --git a/requirements-mgm.in b/requirements-mgm.in deleted file mode 100644 index 8fc0cf3..0000000 --- a/requirements-mgm.in +++ /dev/null @@ -1,2 +0,0 @@ -selfies -rdkit diff --git a/requirements.txt b/requirements.txt index cce28eb..25e5421 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,434 +1,1528 @@ # This file was autogenerated by uv via the following command: -# uv pip compile requirements.in -o requirements.txt -accelerate==1.3.0 - # via peft -aiobotocore==2.18.0 - # via s3fs -aiohappyeyeballs==2.4.4 - # via aiohttp -aiohttp==3.11.11 - # via - # aiobotocore - # datasets - # fsspec - # s3fs -aioitertools==0.12.0 - # via aiobotocore -aiosignal==1.3.2 - # via aiohttp -annotated-types==0.7.0 - # via pydantic -antlr4-python3-runtime==4.9.3 - # via - # hydra-core - # omegaconf -asttokens==3.0.0 - # via icecream -attrs==24.3.0 - # via aiohttp -beignet==0.0.10 - # via -r requirements.in -biopandas==0.5.1 - # via -r requirements.in -biopython==1.85 - # via - # -r requirements.in - # beignet -boto3==1.36.1 - # via aiobotocore -botocore==1.36.1 - # via - # aiobotocore - # boto3 - # s3transfer -captum==0.7.0 - # via -r requirements.in -certifi==2024.12.14 - # via - # netcdf4 - # requests - # sentry-sdk -cftime==1.6.4.post1 - # via netcdf4 -charset-normalizer==3.4.1 - # via requests -click==8.1.8 - # via wandb -colorama==0.4.6 - # via icecream -contourpy==1.3.1 - # via matplotlib -cycler==0.12.1 - # via matplotlib -datasets==2.14.4 - # via -r requirements.in -datasketch==1.6.5 - # via -r requirements.in -dill==0.3.7 - # via - # datasets - # multiprocess -docker-pycreds==0.4.0 - # via wandb -edlib==1.3.9.post1 - # via -r requirements.in -executing==2.1.0 - # via icecream -fair-esm==2.0.0 - # via -r requirements.in -filelock==3.16.1 - # via - # huggingface-hub - # torch - # transformers - # triton -fonttools==4.55.3 - # via matplotlib -frozenlist==1.5.0 - # via - # aiohttp - # aiosignal -fsspec==2024.12.0 - # via - # datasets - # huggingface-hub - # lightning - # pytorch-lightning - # s3fs - # torch - # universal-pathlib -gitdb==4.0.12 - # via gitpython -gitpython==3.1.44 - # via wandb -huggingface-hub==0.27.1 - # via - # accelerate - # datasets - # peft - # tokenizers - # transformers -hydra-core==1.3.2 - # via -r requirements.in -icecream==2.1.4 - # via -r requirements.in -idna==3.10 - # via - # requests - # yarl -jinja2==3.1.5 - # via torch -jmespath==1.0.1 - # via - # aiobotocore - # boto3 - # botocore -joblib==1.4.2 - # via scikit-learn -kiwisolver==1.4.8 - # via matplotlib -lightning==2.5.0.post0 - # via -r requirements.in -lightning-utilities==0.11.9 - # via - # lightning - # pytorch-lightning - # torchmetrics -lmdb==1.6.2 - # via beignet -looseversion==1.1.2 - # via biopandas -markupsafe==3.0.2 - # via jinja2 -matplotlib==3.10.0 - # via captum -mdtraj==1.10.2 - # via beignet -ml-dtypes==0.5.1 - # via onnxscript -mmtf-python==1.1.3 - # via biopandas -mpmath==1.3.0 - # via sympy -msgpack==1.1.0 - # via mmtf-python -multidict==6.1.0 - # via - # aiobotocore - # aiohttp - # yarl -multiprocess==0.70.15 - # via datasets -netcdf4==1.7.2 - # via mdtraj -networkx==3.4.2 - # via torch -numpy==2.2.2 - # via - # accelerate - # biopandas - # biopython - # captum - # cftime - # contourpy - # datasets - # datasketch - # matplotlib - # mdtraj - # ml-dtypes - # netcdf4 - # onnx - # onnxscript - # pandas - # peft - # scikit-learn - # scipy - # torchmetrics - # torchvision - # transformers -nvidia-cublas-cu12==12.4.5.8 - # via - # nvidia-cudnn-cu12 - # nvidia-cusolver-cu12 - # torch -nvidia-cuda-cupti-cu12==12.4.127 - # via torch -nvidia-cuda-nvrtc-cu12==12.4.127 - # via torch -nvidia-cuda-runtime-cu12==12.4.127 - # via torch -nvidia-cudnn-cu12==9.1.0.70 - # via torch -nvidia-cufft-cu12==11.2.1.3 - # via torch -nvidia-curand-cu12==10.3.5.147 - # via torch -nvidia-cusolver-cu12==11.6.1.9 - # via torch -nvidia-cusparse-cu12==12.3.1.170 - # via - # nvidia-cusolver-cu12 - # torch -nvidia-nccl-cu12==2.21.5 - # via torch -nvidia-nvjitlink-cu12==12.4.127 - # via - # nvidia-cusolver-cu12 - # nvidia-cusparse-cu12 - # torch -nvidia-nvtx-cu12==12.4.127 - # via torch -omegaconf==2.3.0 - # via hydra-core -onnx==1.17.0 - # via - # -r requirements.in - # onnxscript -onnxscript==0.1.0.dev20250119 - # via -r requirements.in -packaging==24.2 - # via - # accelerate - # datasets - # huggingface-hub - # hydra-core - # lightning - # lightning-utilities - # matplotlib - # mdtraj - # onnxscript - # peft - # pooch - # pytorch-lightning - # torchmetrics - # transformers -pandas==2.2.3 - # via - # -r requirements.in - # beignet - # biopandas - # datasets -peft==0.14.0 - # via -r requirements.in -pillow==11.1.0 - # via - # matplotlib - # torchvision -platformdirs==4.3.6 - # via - # pooch - # wandb -pooch==1.8.2 - # via - # -r requirements.in - # beignet -propcache==0.2.1 - # via - # aiohttp - # yarl -protobuf==5.29.3 - # via - # onnx - # wandb -psutil==6.1.1 - # via - # accelerate - # peft - # wandb -pyarrow==19.0.0 - # via - # -r requirements.in - # datasets -pydantic==2.10.5 - # via wandb -pydantic-core==2.27.2 - # via pydantic -pygments==2.19.1 - # via icecream -pyparsing==3.2.1 - # via - # matplotlib - # mdtraj -python-dateutil==2.9.0.post0 - # via - # aiobotocore - # botocore - # matplotlib - # pandas -python-dotenv==1.0.1 - # via -r requirements.in -pytorch-lightning==2.5.0.post0 - # via lightning -pytz==2024.2 - # via pandas -pyyaml==6.0.2 - # via - # accelerate - # datasets - # huggingface-hub - # lightning - # omegaconf - # peft - # pytorch-lightning - # transformers - # wandb -regex==2024.11.6 - # via transformers -requests==2.32.3 - # via - # datasets - # huggingface-hub - # pooch - # torchdata - # transformers - # wandb -s3fs==2024.12.0 - # via -r requirements.in -s3transfer==0.11.1 - # via boto3 -safetensors==0.5.2 - # via - # accelerate - # peft - # transformers -scikit-learn==1.6.1 - # via -r requirements.in -scipy==1.15.1 - # via - # -r requirements.in - # datasketch - # mdtraj - # scikit-learn -sentry-sdk==2.20.0 - # via wandb -setproctitle==1.3.4 - # via wandb -setuptools==75.8.0 - # via - # biopandas - # lightning-utilities - # torch - # wandb -six==1.17.0 - # via - # docker-pycreds - # python-dateutil -smmap==5.0.2 - # via gitdb -sympy==1.13.1 - # via torch -threadpoolctl==3.5.0 - # via scikit-learn -tokenizers==0.21.0 - # via - # -r requirements.in - # transformers -torch==2.5.1 - # via - # -r requirements.in - # accelerate - # beignet - # captum - # lightning - # peft - # pytorch-lightning - # torchdata - # torchmetrics - # torchvision -torchdata==0.10.1 - # via -r requirements.in -torcheval==0.0.7 - # via -r requirements.in -torchmetrics==1.6.1 - # via - # -r requirements.in - # lightning - # pytorch-lightning -torchvision==0.20.1 - # via -r requirements.in -tqdm==4.67.1 - # via - # beignet - # captum - # datasets - # huggingface-hub - # lightning - # peft - # pytorch-lightning - # transformers -transformers==4.48.0 - # via - # -r requirements.in - # peft -triton==3.1.0 - # via torch -typing-extensions==4.12.2 - # via - # huggingface-hub - # lightning - # lightning-utilities - # onnxscript - # pydantic - # pydantic-core - # pytorch-lightning - # torch - # torcheval -tzdata==2024.2 - # via pandas -universal-pathlib==0.2.6 - # via -r requirements.in -urllib3==2.3.0 - # via - # aiobotocore - # botocore - # requests - # sentry-sdk - # torchdata -wandb==0.19.4 - # via -r requirements.in -wrapt==1.17.2 - # via aiobotocore -xxhash==3.5.0 - # via datasets -yarl==1.18.3 - # via aiohttp +# uv export --format requirements-txt +-e . +accelerate==1.2.1 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + --hash=sha256:03e161fc69d495daf2b9b5c8d5b43d06e2145520c04727b5bda56d49f1a43ab5 \ + --hash=sha256:be1cbb958cf837e7cdfbde46b812964b1b8ae94c9c7d94d921540beafcee8ddf +aiobotocore==2.17.0 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + --hash=sha256:a3041333c565bff9d63b4468bee4944f2d81cff63a45b10e5cc652f3837f9cc2 \ + --hash=sha256:aedccd5368a64401233ef9f27983d3d3cb6a507a6ca981f5ec1df014c00e260e +aiohappyeyeballs==2.4.4 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + --hash=sha256:5fdd7d87889c63183afc18ce9271f9b0a7d32c2303e394468dd45d514a757745 \ + --hash=sha256:a980909d50efcd44795c4afeca523296716d50cd756ddca6af8c65b996e27de8 +aiohttp==3.11.11 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + --hash=sha256:0882c2820fd0132240edbb4a51eb8ceb6eef8181db9ad5291ab3332e0d71df5f \ + --hash=sha256:0a6d3fbf2232e3a08c41eca81ae4f1dff3d8f1a30bae415ebe0af2d2458b8a33 \ + --hash=sha256:0b7fb429ab1aafa1f48578eb315ca45bd46e9c37de11fe45c7f5f4138091e2f1 \ + --hash=sha256:0eb98d90b6690827dcc84c246811feeb4e1eea683c0eac6caed7549be9c84665 \ + --hash=sha256:249cc6912405917344192b9f9ea5cd5b139d49e0d2f5c7f70bdfaf6b4dbf3a2e \ + --hash=sha256:3499c7ffbfd9c6a3d8d6a2b01c26639da7e43d47c7b4f788016226b1e711caa8 \ + --hash=sha256:3af41686ccec6a0f2bdc66686dc0f403c41ac2089f80e2214a0f82d001052c03 \ + --hash=sha256:3ea1b59dc06396b0b424740a10a0a63974c725b1c64736ff788a3689d36c02d2 \ + --hash=sha256:4af57160800b7a815f3fe0eba9b46bf28aafc195555f1824555fa2cfab6c1538 \ + --hash=sha256:4b4fa1cb5f270fb3eab079536b764ad740bb749ce69a94d4ec30ceee1b5940d5 \ + --hash=sha256:541d823548ab69d13d23730a06f97460f4238ad2e5ed966aaf850d7c369782d9 \ + --hash=sha256:5854be2f3e5a729800bac57a8d76af464e160f19676ab6aea74bde18ad19d438 \ + --hash=sha256:620598717fce1b3bd14dd09947ea53e1ad510317c85dda2c9c65b622edc96b12 \ + --hash=sha256:6526e5fb4e14f4bbf30411216780c9967c20c5a55f2f51d3abd6de68320cc2f3 \ + --hash=sha256:6fba278063559acc730abf49845d0e9a9e1ba74f85f0ee6efd5803f08b285853 \ + --hash=sha256:70d1f9dde0e5dd9e292a6d4d00058737052b01f3532f69c0c65818dac26dc287 \ + --hash=sha256:731468f555656767cda219ab42e033355fe48c85fbe3ba83a349631541715ba2 \ + --hash=sha256:81b8fe282183e4a3c7a1b72f5ade1094ed1c6345a8f153506d114af5bf8accd9 \ + --hash=sha256:84a585799c58b795573c7fa9b84c455adf3e1d72f19a2bf498b54a95ae0d194c \ + --hash=sha256:85992ee30a31835fc482468637b3e5bd085fa8fe9392ba0bdcbdc1ef5e9e3c55 \ + --hash=sha256:8811f3f098a78ffa16e0ea36dffd577eb031aea797cbdba81be039a4169e242c \ + --hash=sha256:88a12ad8ccf325a8a5ed80e6d7c3bdc247d66175afedbe104ee2aaca72960d8e \ + --hash=sha256:8e2bf8029dbf0810c7bfbc3e594b51c4cc9101fbffb583a3923aea184724203c \ + --hash=sha256:929f3ed33743a49ab127c58c3e0a827de0664bfcda566108989a14068f820194 \ + --hash=sha256:92cde43018a2e17d48bb09c79e4d4cb0e236de5063ce897a5e40ac7cb4878773 \ + --hash=sha256:92fc484e34b733704ad77210c7957679c5c3877bd1e6b6d74b185e9320cc716e \ + --hash=sha256:9fd46ce0845cfe28f108888b3ab17abff84ff695e01e73657eec3f96d72eef34 \ + --hash=sha256:a344d5dc18074e3872777b62f5f7d584ae4344cd6006c17ba12103759d407af3 \ + --hash=sha256:a60804bff28662cbcf340a4d61598891f12eea3a66af48ecfdc975ceec21e3c8 \ + --hash=sha256:a8f5f7515f3552d899c61202d99dcb17d6e3b0de777900405611cd747cecd1b8 \ + --hash=sha256:a9b7371665d4f00deb8f32208c7c5e652059b0fda41cf6dbcac6114a041f1cc2 \ + --hash=sha256:aa54f8ef31d23c506910c21163f22b124facb573bff73930735cf9fe38bf7dff \ + --hash=sha256:af01e42ad87ae24932138f154105e88da13ce7d202a6de93fafdafb2883a00ef \ + --hash=sha256:b6212a60e5c482ef90f2d788835387070a88d52cf6241d3916733c9176d39eab \ + --hash=sha256:b63de12e44935d5aca7ed7ed98a255a11e5cb47f83a9fded7a5e41c40277d104 \ + --hash=sha256:ba74ec819177af1ef7f59063c6d35a214a8fde6f987f7661f4f0eecc468a8f76 \ + --hash=sha256:bb49c7f1e6ebf3821a42d81d494f538107610c3a705987f53068546b0e90303e \ + --hash=sha256:bd176afcf8f5d2aed50c3647d4925d0db0579d96f75a31e77cbaf67d8a87742d \ + --hash=sha256:bd7227b87a355ce1f4bf83bfae4399b1f5bb42e0259cb9405824bd03d2f4336a \ + --hash=sha256:bf8d9bfee991d8acc72d060d53860f356e07a50f0e0d09a8dfedea1c554dd0d5 \ + --hash=sha256:c341c7d868750e31961d6d8e60ff040fb9d3d3a46d77fd85e1ab8e76c3e9a5c4 \ + --hash=sha256:cb23d8bb86282b342481cad4370ea0853a39e4a32a0042bb52ca6bdde132df43 \ + --hash=sha256:d119fafe7b634dbfa25a8c597718e69a930e4847f0b88e172744be24515140da \ + --hash=sha256:d40f9da8cabbf295d3a9dae1295c69975b86d941bc20f0a087f0477fa0a66231 \ + --hash=sha256:dd7659baae9ccf94ae5fe8bfaa2c7bc2e94d24611528395ce88d009107e00c6d \ + --hash=sha256:de8d38f1c2810fa2a4f1d995a2e9c70bb8737b18da04ac2afbf3971f65781d87 \ + --hash=sha256:e595c591a48bbc295ebf47cb91aebf9bd32f3ff76749ecf282ea7f9f6bb73886 \ + --hash=sha256:ec2aa89305006fba9ffb98970db6c8221541be7bee4c1d027421d6f6df7d1ce2 \ + --hash=sha256:ec82bf1fda6cecce7f7b915f9196601a1bd1a3079796b76d16ae4cce6d0ef89b \ + --hash=sha256:ed9ee95614a71e87f1a70bc81603f6c6760128b140bc4030abe6abaa988f1c3d \ + --hash=sha256:f047569d655f81cb70ea5be942ee5d4421b6219c3f05d131f64088c73bb0917f \ + --hash=sha256:ffa336210cf9cd8ed117011085817d00abe4c08f99968deef0013ea283547204 \ + --hash=sha256:ffb3dc385f6bb1568aa974fe65da84723210e5d9707e360e9ecb51f59406cd2e +aioitertools==0.12.0 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + --hash=sha256:c2a9055b4fbb7705f561b9d86053e8af5d10cc845d22c32008c43490b2d8dd6b \ + --hash=sha256:fc1f5fac3d737354de8831cbba3eb04f79dd649d8f3afb4c5b114925e662a796 +aiosignal==1.3.2 ; sys_platform == 'darwin' or sys_platform == 'linux' \ + 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--hash=sha256:ef9f7768395923c3039055c14334ba4d926f3baf7b776c923c93d80195624782 \ + --hash=sha256:f52a265001d830bc425f82ca9eabda94a64a4d753b07d623a9f2863fde532b53 \ + --hash=sha256:fbd6748e8ab9b41171bb95c6142faf068f5ef1511935a0aa07025438dd9a9bc1 \ + --hash=sha256:fea09ca13323376a2fdfb353a5fa2e59f90cd18d7ca4eaa1fd31f0a8b4f91e62 diff --git a/src/lobster/cmdline/_perplexity.py b/src/lobster/cmdline/_perplexity.py index 300ad5d..4511625 100644 --- a/src/lobster/cmdline/_perplexity.py +++ b/src/lobster/cmdline/_perplexity.py @@ -1,7 +1,6 @@ import importlib.resources import math -import esm import hydra import lightning.pytorch as pl import pandas as pd @@ -9,7 +8,6 @@ import wandb from lightning.pytorch.loggers import WandbLogger from omegaconf import DictConfig -from torch.nn import CrossEntropyLoss from torch.utils.data import DataLoader, Dataset from lobster.model._utils import model_typer @@ -60,13 +58,7 @@ def perplexity(cfg: DictConfig) -> bool: max_length=512, ) - if cfg.model.model_type == "esm": - model, alphabet = esm.pretrained.esm2_t30_150M_UR50D() - model_helper = ( - model_typer[cfg.model_helper.model_type].load_from_checkpoint(cfg.model_helper.checkpoint).to(device) - ) - else: - model = model_typer[cfg.model.model_type].load_from_checkpoint(cfg.model.checkpoint).to(device) + model = model_typer[cfg.model.model_type].load_from_checkpoint(cfg.model.checkpoint).to(device) model.to(device).eval() df = pd.read_csv(cfg.path) @@ -90,12 +82,8 @@ def perplexity(cfg: DictConfig) -> bool: attention_mask = torch.concat([toks["attention_mask"].to(device) for toks in transform_fn(sequences)]) labels = input_ids.clone() - if cfg.model.model_type == "esm": - masked_toks = model_helper._mask_inputs(input_ids, p_mask=cfg.mask_percentage) - labels[masked_toks != model_helper.tokenizer.mask_token_id] = -100 # Only calculate loss on masked tokens - else: - masked_toks = model._mask_inputs(input_ids, p_mask=cfg.mask_percentage) - labels[masked_toks != model.tokenizer.mask_token_id] = -100 # Only calculate loss on masked tokens + masked_toks = model._mask_inputs(input_ids, p_mask=cfg.mask_percentage) + labels[masked_toks != model.tokenizer.mask_token_id] = -100 # Only calculate loss on masked tokens if cfg.model.conditional_model: if model.config.conditioning_type in ["pre_encoder", "pre_encoder_with_classifier"]: @@ -120,12 +108,7 @@ def perplexity(cfg: DictConfig) -> bool: ) loss = outputs["loss"].detach() else: - if cfg.model.model_type == "esm": - logits = model(masked_toks)["logits"].detach() - loss_fct = CrossEntropyLoss() - loss = loss_fct(logits.view(-1, model_helper.config.vocab_size + 1), labels.view(-1)).detach() - else: - loss = model.model(input_ids=masked_toks, attention_mask=attention_mask, labels=labels)["loss"].detach() + loss = model.model(input_ids=masked_toks, attention_mask=attention_mask, labels=labels)["loss"].detach() total_loss += loss.item() ppl = math.exp(loss.item()) diff --git a/src/lobster/hydra_config/model/modern_bert.yaml b/src/lobster/hydra_config/model/modern_bert.yaml index eb9483c..d3443a6 100644 --- a/src/lobster/hydra_config/model/modern_bert.yaml +++ b/src/lobster/hydra_config/model/modern_bert.yaml @@ -7,4 +7,9 @@ max_length: 512 tokenizer_dir: pmlm_tokenizer embedding_layer: linear_pos hidden_size: 252 +num_hidden_layers: 12 +num_attention_heads: 12 +intermediate_size: 1152 +hidden_act: gelu +mask_percentage: 0.25 ckpt_path: null diff --git a/src/lobster/model/modern_bert/_modern_bert.py b/src/lobster/model/modern_bert/_modern_bert.py index c0193ba..c9d8ae5 100644 --- a/src/lobster/model/modern_bert/_modern_bert.py +++ b/src/lobster/model/modern_bert/_modern_bert.py @@ -36,7 +36,7 @@ def __init__( num_training_steps: int = 10_000, num_warmup_steps: int = 1_000, tokenizer: Union[str, PreTrainedTokenizer, PreTrainedTokenizerFast] = "amino_acid_tokenizer", - mask_percentage: float = 0.15, + mask_percentage: float = 0.25, max_length: int = 512, **model_kwargs, ): diff --git a/uv.lock b/uv.lock index 4e057bb..6484516 100644 --- a/uv.lock +++ b/uv.lock @@ -675,6 +675,26 @@ wheels = [ { url = "https://files.pythonhosted.org/packages/d5/50/83c593b07763e1161326b3b8c6686f0f4b0f24d5526546bee538c89837d6/decorator-5.1.1-py3-none-any.whl", hash = "sha256:b8c3f85900b9dc423225913c5aace94729fe1fa9763b38939a95226f02d37186", size = 9073 }, ] +[[package]] +name = "deepspeed" +version = "0.16.3" +source = { registry = "https://pypi.org/simple" } +dependencies = [ + { name = "einops", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "hjson", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "msgpack", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "ninja", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "numpy", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "nvidia-ml-py", marker = "sys_platform == 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or sys_platform == 'linux'" }, { name = "datasets", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, { name = "datasketch", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, + { name = "deepspeed", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, { name = "edlib", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, { name = "einops", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, - { name = "fair-esm", marker = "sys_platform == 'darwin' or sys_platform == 'linux'" }, { name = "flash-attn", version = "2.7.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.14' and sys_platform == 'linux'" }, { name = "flash-attn", version = "2.7.3", source = { url = "https://github.com/Dao-AILab/flash-attention/releases/download/v2.7.3/flash_attn-2.7.3+cu12torch2.5cxx11abiFalse-cp310-cp310-linux_x86_64.whl" }, marker = "python_full_version < '3.11' and sys_platform == 'linux'" }, { 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