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  1. Distributional-Graphormer/catalyst-adsorption/checkpoint.pt +3 -0
  2. Distributional-Graphormer/property-guided/checkpoint.pt +3 -0
  3. Distributional-Graphormer/protein-ligand/saved_checkpoints.tar +3 -0
  4. Distributional-Graphormer/protein/checkpoints/checkpoint-520k.pth +3 -0
  5. Distributional-Graphormer/protein/dataset/1ake.fasta +2 -0
  6. Distributional-Graphormer/protein/dataset/1ake.pkl +3 -0
  7. Distributional-Graphormer/protein/dataset/1urp.fasta +2 -0
  8. Distributional-Graphormer/protein/dataset/1urp.pkl +3 -0
  9. Distributional-Graphormer/protein/dataset/2ahm.fasta +2 -0
  10. Distributional-Graphormer/protein/dataset/2ahm.pkl +3 -0
  11. Distributional-Graphormer/protein/dataset/3skc.fasta +2 -0
  12. Distributional-Graphormer/protein/dataset/3skc.pkl +3 -0
  13. Distributional-Graphormer/protein/dataset/6lu7.fasta +2 -0
  14. Distributional-Graphormer/protein/dataset/6lu7.pkl +3 -0
  15. Distributional-Graphormer/protein/dataset/6t1z.fasta +2 -0
  16. Distributional-Graphormer/protein/dataset/6t1z.pkl +3 -0
  17. Distributional-Graphormer/protein/dataset/protein-dataset.tar.gz +3 -0
  18. README.md +8 -0
Distributional-Graphormer/catalyst-adsorption/checkpoint.pt ADDED
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Distributional-Graphormer/property-guided/checkpoint.pt ADDED
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Distributional-Graphormer/protein/checkpoints/checkpoint-520k.pth ADDED
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Distributional-Graphormer/protein/dataset/1ake.fasta ADDED
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+ >1ake Chains A, B|ADENYLATE KINASE|Escherichia coli (562)
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+ MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEETVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG
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Distributional-Graphormer/protein/dataset/1urp.fasta ADDED
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+ >1urp Chains A, B, C, D|D-RIBOSE-BINDING PROTEIN|Escherichia coli K12 (83333)
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+ KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIAGTSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ
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Distributional-Graphormer/protein/dataset/2ahm.fasta ADDED
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+ >2ahm 6m0j_w_gly|Folding@home-2ahm|Folding@home-6m0j_w_gly
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+ TNLCPFGEVFLATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCG
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Distributional-Graphormer/protein/dataset/3skc.fasta ADDED
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+ >3skc 3skc_A and 3skc_B is off-state|6uan_C and 6uan_D is on state
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+ SEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHR
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+ >6lu7 6y2e|Folding@home-6lu7|Folding@home-6y2e
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+ SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
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Distributional-Graphormer/protein/dataset/6t1z.fasta ADDED
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+ >6t1z Chain A|LmrP integral membrane protein|Lactococcus lactis (1358)
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+ GKEFWNLDKNLQLRLGIVFLGAFSYGTVFSSMTIYYNQYLGSAITGILLALSAVATFVAGILAGFFADRNGRKPVMVFGTIIQLLGAALAIASNLPGHVNPWSTFIAFLLISFGYNFVITAGNAMIIDASNAENRKVVFMLDYWAQNLSVILGAALGAWLFRPAFEALLVILLLTVLVSFFLTTFVMTETFKPTVKVDNIFQAYKTVLQDKTYMIFMGANIATTFIIMQFDNFLPVHLSNSFKTITFWGFEIYGQRMLTIYLILACVLVVLLMTTLNRLTKDWSHQKGFIWGSLFMAIGMIFSFLTTTFTPIFIAGIVYTLGEIVYTPSVQTLGADLMNPEKIGSYNGVAAIKMPIASILAGLLVSISPMIKAIGVSLVLALTEVLAIILVLVAVNRHQKTKLNLEVLFQG
Distributional-Graphormer/protein/dataset/6t1z.pkl ADDED
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Distributional-Graphormer/protein/dataset/protein-dataset.tar.gz ADDED
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README.md ADDED
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+ ---
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+ license: mit
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+ ---
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+ Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material discovery, drug discovery, etc. [Project website](https://www.microsoft.com/en-us/research/project/graphormer/).
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+
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+ The model checkpoints for our paper [Predicting equilibrium distributions for molecular systems with deep learning](https://www.nature.com/articles/s42256-024-00837-3) is available under directory [Distributional-Graphormer](https://huggingface.co/microsoft/Graphormer/tree/main/Distributional-Graphormer).
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+
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+ Advanced pre-trained versions of Graphormer are available exclusively on [Azure Quantum Elements](https://quantum.microsoft.com/en-us/our-story/quantum-elements-overview).