Release Notes
Contents
Release Notes#
BioNeMo Framework v1.4#
New Models#
Beta Geneformer a foundation model for single-cell data that encodes each cell as represented by an ordered list of differentially expressed genes for that cell.
New Features#
Bug fixes and Improvements#
Known Issues#
BioNeMo Framework v24.04 container is vulnerable to GHSA-whh8-fjgc-qp73 in onnx 1.14.0. Users are advised not to open untrusted onnx files with this image. Restrict your mount point to minimize directory traversal impact. A fix for this is scheduled in the 24.05 (May) release.
BioNeMo Framework v1.3#
New Models#
MolMIM implementation under BioNeMo framework, a small molecule model developed at NVIDIA which can be used to produce embeddings and novel molecules.
New Features#
MolMIM re-trained on more data is now available in the framework, and achieves state of the art performance.
MolMIM property guided tutorial notebook covering property guided optimization using our new framework model.
MolMIM training tutorial available walking users through either training from scratch or from an existing checkpoint on your own data.
MolMIM tutorial notebook covering molecular sampling and property prediction is also now available.
Numerous optimizations from NVIDIA’s entry to the MLPerf competition have been added to OpenFold. Documentation and detailed benchmarks are works in progress and will be published in upcoming releases. This release contains the following performance optimizations:
Fused GEMMs in multi-head attention (MHA)
Non-blocking data pipeline
BF16 precision training
Fused MHA gating
Inductor Compiled LayerNorm
OpenAI Triton LayerNorm kernels
OpenAI Triton MHA
Bug fixes and Improvements#
NeMo upgraded to v1.22 (see NeMo release notes),
PyTorch Lightning upgraded to 2.0.7
NGC CLI has been removed from the release container. If users download models from inside the container (via e.g.
download_models.py
orlaunch.sh download
), the NGC CLI will be auto-installed to pull the models from NGC.
Known Issues#
BioNeMo Framework v24.03 container is vulnerable to GHSA-whh8-fjgc-qp73 in onnx 1.14.0. Users are advised not to open untrusted onnx files with this image. Restrict your mount point to minimize directory traversal impact.
BioNeMo Framework v1.2#
New Models#
OpenFold implementation under BioNeMo framework, derived from public OpenFold and DeepMind AlphaFold-2.
DNABERT implementation for computing embeddings for each nucleotide in the input DNA sequence.
New Features#
Training recipes for DNABERT and OpenFold, including automated data processing and full configuration for training.
Example tutorials for running inference using OpenFold.
Splice Prediction downstream task example for DNABERT.
Wrapper scripts for DNABERT and OpenFold to launch jobs on BCP.
Bug fixes and Improvements#
Interface improvements for ESM2 data ingestion and pre-processing. The interface allows for explicit specification of training, validation, and test sets. The user may set
config.model.data.default_dataset_path
to maintain prior behavior, or setconfig.model.data.train.dataset_path
,config.model.data.val.dataset_path
,config.model.data.test.dataset_path
which may all be unique.
Known Issues#
OpenFold training speed does not yet include MLPerf optimizations, and these will be released in the subsequent release.
BioNeMo Framework v1.1#
New Models#
EquiDock for protein-protein docking pose prediction
DiffDock for protein-ligand blind docking pose generation
New Features#
Training recipes for EquiDock and DiffDock, including automated data processing and full configuration for training.
Accelerated inference and training for DiffDock via fast tensor-product kernels.
Example tutorials for running inference using EquiDock and DiffDock.
Recipes for running EquiDock and DiffDock on BCP and Slurm.
Pipeline parallel supported for ESM-2nv.
Migration of inference notebooks to using pytriton.
Bug fixes and Improvements#
Faster pre-processing of data on BCP.
Refactor of download_models.sh to download_models.py for easier CLI use.
Refactor of install structure to move from /opt/nvidia to /workspace/bionemo. The environment variable $BIONEMO_HOME now points to the repo base and is required to be set for tests to pass.
Security Notice#
SchedMD Slurm in the release container is shipped with a security vulnerability, CVE-2022-29501, and therefore this version of Slurm should not be used to run a Slurm cluster (specifically, the processes slurmdbd
, slurmctld
, and slurmd
.
In general, the BioNeMo Framework release is designed to ship code and an environment that would be executed on local workstations, or deployed on clusters for large scale training jobs. This container is not designed to run as a service with public facing APIs. A full summary of security vulnerabilities can be found here.
BioNeMo Framework v1.0#
New Models#
ESM-2nv for protein sequence representations, pretrained weights of ESM-2 650M and ESM-2 3B converted from HF checkpoint available.
New Features#
Pre-training recipes for ESM-2nv, including automated data processing and full configuration for training
Fine-tuning of ESM-2nv with encoder frozen or trainable
Downstream task finetuning support for single-value classification (e.g. subcellular localization), single-value regression (e.g. meltome) and per-token classification (e.g. secondary structure)
Validation in loop to evaluate performance on downstream tasks during training
Example tutorials for pre-training, fine tuning, and downstream tasks
BioNeMo Framework v0.4.0#
New Models#
ESM-1nv for protein sequence representations, pretrained weights available
ProtT5nv for protein sequence representation and sequence-to-sequence tasks, pretrained weights available
New Features#
Pre-training for all models, including automated data processing and full configuration for training
Fine-tuning of MegaMolBART, ESM-1nv, and ProtT5nv with encoder frozen or trainable
Downstream task example applications – secondary structure prediction for ESM-1nv and ProtT5nv, physchem prediction (lipophilicity, FreeSolv, ESOL) and retrosynthesis prediction for MegaMolBART
Validation in loop to evaluate performance on downstream tasks during training: physchem prediction (MegaMolBART) and secondary structure prediction (ESM-1nv and ProtT5nv).
Pipeline parallelism supported as a beta feature. Not fully tested.
Example notebooks for pre-training, fine tuning, and downstream tasks
Known Issues#
Data preprocessing on DGX Cloud is slow. Faster to do it on a local machine.
New APIs#
BioNeMoDataModule - Encapsulates dataset instantiation in bionemo models so that many different datasets can be used with the same model
EncoderFineTuning - Base class to facilitate implementation of downstream tasks built on embeddings from other models