2021 年，人工智能的应用，在制药、医疗、合成生物学等领域取得了丰硕进展。
以下为ScienceAI对相关领域报道的年度回顾，主要分为两部分，第一部分是对于研究的报道，第二部分是领域内各类专家的言论访谈、相关企业的报道。
研究
Nature Machine Intelligence | Geometric deep learning on molecular representations
论文链接：https://www.nature.com/articles/s42256-021-00418-8
Nature | Disease variant prediction with deep generative models of evolutionary data
论文链接：https://www.nature.com/articles/s41586-021-04043-8
Nature Communications | A machine and human reader study on AI diagnosis model safety under attacks of adversarial images
论文链接：https://www.nature.com/articles/s41467-021-27577-x
arXiv 预印平台 | Multimodal Representation Learning via Maximization of Local Mutual Information
论文链接：https://arxiv.org/abs/2103.04537
PLOS GENETICS | Machine learning to predict the source of campylobacteriosis using whole genome data
论文链接：https://journals.plos.org/plosgenetics/article?id=10.1371/journal.pgen.1009436
Nature Genetics | Deep learning enables genetic analysis of the human thoracic aorta
论文链接：https://www.nature.com/articles/s41588-021-00962-4
Bioinformatics | Cancer subtype identification by consensus guided graph autoencoders
论文链接：https://academic.oup.com/bioinformatics/article-abstract/37/24/4779/6325018?redirectedFrom=fulltext
Bioinformatics | BioERP: biomedical heterogeneous network-based self-supervised representation learning approach for entity relationship predictions
论文链接：https://academic.oup.com/bioinformatics/article-abstract/37/24/4793/6332000?redirectedFrom=fulltext
Journal of Pharmacokinetics and Pharmacodynamics | Machine learning-guided, big data-enabled, biomarker-based systems pharmacology: modeling the stochasticity of natural history and disease progression
论文链接：https://link.springer.com/article/10.1007/s10928-021-09786-5
Bioinformatics | DTI-Voodoo: machine learning over interaction networks and ontology-based background knowledge predicts drug–target interactions
论文链接：https://academic.oup.com/bioinformatics/article/37/24/4835/6329632
arXiv 预印平台 | GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
论文链接：https://arxiv.org/abs/2106.07802
Nature Biomedical Engineering | Mining for encrypted peptide antibiotics in the human proteome
论文链接：https://www.nature.com/articles/s41551-021-00801-1
Front. Oncol. | Novel Non-Invasive Radiomic Signature on CT Scans Predicts Response to Platinum-Based Chemotherapy and Is Prognostic of Overall Survival in Small Cell Lung Cancer
论文链接：https://doi.org/10.3389/fonc.2021.744724
Scientific Reports | The impact of recency and adequacy of historical information on sepsis predictions using machine learning
论文链接：https://www.nature.com/articles/s41598-021-00220-x
Melanoma Research | The potential of using artificial intelligence to improve skin cancer diagnoses in Hawai‘i’s multiethnic population
论文链接：https://journals.lww.com/melanomaresearch/Abstract/2021/12000/The_potential_of_using_artificial_intelligence_to.2.aspx
PNAS | Transformational machine learning: Learning how to learn from many related scientific problems
论文链接：https://www.pnas.org/content/118/49/e2108013118
Nature Biomedical Engineering | Quantitative imaging of apoptosis following oncolytic virotherapy by magnetic resonance fingerprinting aided by deep learning
论文链接：https://www.nature.com/articles/s41551-021-00809-7
ACS Synthetic Biology | Continuous Cell-Free Replication and Evolution of Artificial Genomic DNA in a Compartmentalized Gene Expression System
论文链接：https://pubs.acs.org/doi/10.1021/acssynbio.1c00430
人工智能助力缉毒，深度生成模型可自动解析新型精神活性物质的结构
Nature Machine Intelligence | A deep generative model enables automated structure elucidation of novel psychoactive substances
论文链接：https://www.nature.com/articles/s42256-021-00407-x
近期四项研究：AI助力癌症检测与抗癌药物研发，从实验室到企业
Journal of Oncology Research | ELAFT: An Ensemble-based Machine-learning Algorithm that Predicts Anti-cancer Drug Responses with High Accuracy
论文链接：https://escires.com/articles/JOR-4-111.pdf
Nature Communications | Accurate recognition of colorectal cancer with semi-supervised deep learning on pathological images
论文链接：https://www.nature.com/articles/s41467-021-26643-8
Bioinformatics | BioDynaMo: a modular platform for high-performance agent-based simulation
论文链接：https://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/btab649/6371176
Science Advances | Functions predict horizontal gene transfer and the emergence of antibiotic resistance
论文链接：https://www.science.org/doi/10.1126/sciadv.abj5056
Nature | Biologically informed deep neural network for prostate cancer discovery
论文链接：https://www.nature.com/articles/s41586-021-03922-4
Nature Machine Intelligence | Deep learning-based prediction of the T cell receptor–antigen binding specificity
论文链接：https://www.nature.com/articles/s42256-021-00383-2
Nature Communications | Robust whole slide image analysis for cervical cancer screening using deep learning
论文链接：https://www.nature.com/articles/s41467-021-25296-x
Nature Communications | Artificial intelligence system reduces false-positive findings in the interpretation of breast ultrasound exams
论文链接：https://www.nature.com/articles/s41467-021-26023-2
Radiology | Deep Learning for Automated Triaging of 4581 Breast MRI Examinations from the DENSE Trial
论文链接：https://pubs.rsna.org/doi/10.1148/radiol.2021203960
Nature Communications | Evolutionarily informed machine learning enhances the power of predictive gene-to-phenotype relationships
论文链接：https://www.nature.com/articles/s41467-021-25893-w
Scinece Advances | Combining generative artificial intelligence and on-chip synthesis for de novo drug design
论文链接：https://www.science.org/doi/10.1126/sciadv.abg3338
机器学习发现新序列，促进药物输送，「杜氏肌营养不良」治疗再现曙光？
Nature Chemistry | Deep learning to design nuclear-targeting abiotic miniproteins
论文链接：https://www.nature.com/articles/s41557-021-00766-3
Nature | In silico saturation mutagenesis of cancer genes
论文链接：https://www.nature.com/articles/s41586-021-03771-1
Nature Communications | Towards a synthetic cell cycle
论文链接：https://www.nature.com/articles/s41467-021-24772-8
Science | Mammalian retrovirus-like protein PEG10 packages its own mRNA and can be pseudotyped for mRNA delivery
论文链接：https://science.sciencemag.org/content/373/6557/882
Artificial Intelligence Review | Machine Learning in Drug Discovery: A Review
论文链接：https://link.springer.com/article/10.1007%2Fs10462-021-10058-4
X光片还能显示分子构成？杜克大学研发混合X射线扫描仪加速癌症诊断
Scientific Reports | X-ray fan beam coded aperture transmission and diffraction imaging for fast material analysis
论文链接：https://doi.org/10.1038/s41598-021-90163-0
SLAS DISCOVERY | A Perspective on Synthetic Biology in Drug Discovery and Development—Current Impact and Future Opportunities
论文链接：https://journals.sagepub.com/doi/abs/10.1177/24725552211000669?journalCode=jbxb
ACS Photonics | Holographic Image Reconstruction with Phase Recovery and Autofocusing Using Recurrent Neural Networks
论文链接：https://pubs.acs.org/doi/10.1021/acsphotonics.1c00337
Nature Biomedical Engineering | Optimization of therapeutic antibodies by predicting antigen specificity from antibody sequence via deep learning
论文链接：https://www.nature.com/articles/s41551-021-00699-9
Nature Machine Intelligence | Integration of multiomics data with graph convolutional networks to identify new cancer genes and their associated molecular mechanisms
论文链接：http://dx.doi.org/10.1038/s42256-021-00325-y
The Journal of Physical Chemistry Letters | DeepBAR: A Fast and Exact Method for Binding Free Energy Computation
论文链接：https://doi.org/10.1021/acs.jpclett.1c00189
Physical Review Research | Understanding Adaptive Immune System as Reinforcement Learning
论文链接：https://www.deepdyve.com/lp/sage/artificial-intelligence-effecting-a-paradigm-shift-in-drug-development-pfYlpklDRo
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