RYDE-WORK/lnp_ml
1
0
Fork 0
mirror of https://github.com/RYDE-WORK/lnp_ml.git synced 2026-07-21 21:22:05 +08:00
Code Issues Packages Projects Releases Wiki Activity

Commit Graph

  • 104dfef94c feat: 回归旁路（regression bypass）+ --reg-bypass 开关 feat/moe-layer DicongLi 2026-07-15 14:21:23 +08:00
  • 0c6828076b Merge remote-tracking branch 'origin/feat/moe-layer' into feat/moe-layer Michelle0574 2026-07-07 17:55:13 +00:00
  • 22e83122e7 feat: Qwen SoftRAG（RAG prompt/soft token/QLoRA）+ Morgan 检索旁路与实验结果 Michelle0574 2026-07-07 17:47:34 +00:00
  • 987ecf6386 feat: 同步 RAG 融合与训练核心代码(fusion 支持 f_retr、models/trainer/moe/dataset) DicongLi 2026-07-05 01:07:26 +08:00
  • 3898fb8973 feat(rag): add retrieval module (_smiles_to_fp, Top-K neighbor search) DicongLi 2026-07-05 01:01:22 +08:00
  • 07b6b44f50 feat(cv): 断点续跑 - 主循环跳过已完成的 outer fold Michelle0474 2026-07-03 17:37:34 +08:00
  • 7248148515 feat(llm): Qwen QLoRA 4-bit 真微调路径 + RAG 编码冻结/微调分流 Michelle0474 2026-07-01 15:52:20 +08:00
  • 0fc72a9474 Add Qwen2.5-7B MolRAG encoder branch + dual-seed results Michelle0474 2026-06-28 20:42:27 +08:00
  • c0aa30f2bb Add 6-variant ablation results (baseline/moe/llm_molt5/llm_biot5/both_molt5/both_biot5) Michelle0474 2026-06-24 15:33:07 +08:00
  • 182f7853d7 Merge branch 'feat/moe-layer' of github-michelle:RYDE-WORK/lnp_ml into feat/moe-layer Michelle0474 2026-06-22 19:46:05 +08:00
  • 54c734dc16 feat: integrate MolT5 LLM encoder and fix desc dim Michelle0474 2026-06-22 19:39:24 +08:00
  • 33fe637364 feat(training): size 头正则化(dropout+weight_decay)与 size z-score，更新消融汇总 Michelle0574 2026-06-20 02:45:00 +00:00
  • cd9166d63c feat(moe): MoE + MolT5 LLM 融合层、消融流水线 Michelle0574 2026-06-18 08:40:19 +00:00
  • fb4f90b68a Add LLM molecular encoder branch (BioT5/MolT5/MoleculeSTM/SELFIES-TED) feature/llm-encoder Dicong Li 2026-06-17 15:24:33 +08:00
  • cd4534f05a Add Mixture-of-Experts (MoE) layer support across modeling pipeline Michelle0474 2026-05-26 15:26:18 +08:00
  • 804bda5576 Update score cal rules main RYDE-WORK 2026-03-04 17:14:36 +08:00
  • 28b181e194 数据预处理时自动存档总荧光强度的均值与方差,以便于预测时反演荧光强度 RYDE-WORK 2026-03-03 15:48:59 +08:00
  • 8e02bf7f05 增加特征重要度结果 RYDE-WORK 2026-03-03 15:23:10 +08:00
  • ac5f598484 移除无关任务 RYDE-WORK 2026-03-03 15:04:13 +08:00
  • 3b38727053 增加特征重要性计算 RYDE-WORK 2026-03-03 13:45:46 +08:00
  • 4b75b7406d Merge branch 'main' of github.com:RYDE-WORK/lnp_ml RYDE-WORK 2026-03-03 10:42:03 +08:00
  • 25938df4ce Add feature importance RYDE-WORK 2026-03-03 10:41:16 +08:00
  • 175b07473c Final Model RYDE-WORK 2026-03-02 14:51:54 +08:00
  • 722a9d59f3 Merge branch 'main' of github.com:RYDE-WORK/lnp_ml into main RYDE-WORK 2026-03-02 14:51:09 +08:00
  • 447f2543f7 增加baseline评估makefile命令 RYDE-WORK 2026-03-02 11:12:54 +08:00
  • 26fe818905 Merge branch 'main' of github.com:RYDE-WORK/lnp_ml into main RYDE-WORK 2026-02-28 18:29:33 +08:00
  • ead579b25c Fallback RYDE-WORK 2026-02-28 18:29:07 +08:00
  • 002aaebd6f Merge branch 'main' of github.com:RYDE-WORK/lnp_ml into main RYDE-WORK 2026-02-28 17:53:28 +08:00
  • 74fd012f13 尝试切换学习率策略为线性预热+余弦退火 RYDE-WORK 2026-02-28 17:51:40 +08:00
  • a7db8ffc15 缩小d_model/num_heads/n_attn_layers/hidden_dim或者增大正则化后,欠拟合,恢复默认参数 RYDE-WORK 2026-02-28 17:32:49 +08:00
  • e3f9d9e9db 统一所有脚本参数统计方式 RYDE-WORK 2026-02-28 17:08:22 +08:00
  • e925a338b9 Merge branch 'main' of github.com:RYDE-WORK/lnp_ml into main RYDE-WORK 2026-02-28 16:50:16 +08:00
  • 985f3a1bb0 加载模型时显式weight_only=False RYDE-WORK 2026-02-28 16:49:34 +08:00
  • c8c33c1c75 撤回正则化更改 RYDE-WORK 2026-02-28 16:48:45 +08:00
  • ca459470df Add new final model RYDE-WORK 2026-02-28 16:28:56 +08:00
  • bbc7c88f99 增大benchmark时的固定dropout和weight decay RYDE-WORK 2026-02-28 16:17:40 +08:00
  • 70b7a4c62a 移除旧版函数参数,以及抑制chemprop/torch影响终端输出查看的过多warning RYDE-WORK 2026-02-28 15:55:47 +08:00
  • 7c69d47238 微调阶段rdkit缓存共享 RYDE-WORK 2026-02-28 15:40:29 +08:00
  • f952033b09 Reuse cacje RYDE-WORK 2026-02-28 15:35:10 +08:00
  • 13b357ce05 增加5-fold训练的并行功能 RYDE-WORK 2026-02-28 14:09:00 +08:00
  • 48de4d5d37 增加超参搜索范围 RYDE-WORK 2026-02-28 13:57:31 +08:00
  • 9e4800b77e 内外部数据LNP四组分比例统一为百分比数,可电离脂质与mRNA比例的搜索范围与四组分解耦 RYDE-WORK 2026-02-28 11:52:55 +08:00
  • 60e082af55 多任务微调时默认不加载预训练时quantified_delivery的预测头参数 RYDE-WORK 2026-02-28 11:13:39 +08:00
  • c52b82786d 对backbone与预测头采用分层学习率,缓解预训练任务数与任务定义都不一致的问题 RYDE-WORK 2026-02-28 11:11:27 +08:00
  • 73921bb353 移除微调时对于预训练已固定参数的搜索,增加超参搜索时正则化搜索范围上限(加强正则化) RYDE-WORK 2026-02-27 11:39:58 +08:00
  • 3a45c0641c ... RYDE-WORK 2026-02-26 20:06:27 +08:00
  • c6e0a974cc 移除其他无用脚本 RYDE-WORK 2026-02-26 19:31:48 +08:00
  • 00f51f37f0 整合与baseline比对的相关脚本 RYDE-WORK 2026-02-26 18:31:22 +08:00
  • c7c33e3f48 ... RYDE-WORK 2026-02-26 18:10:49 +08:00
  • b74f3ab4b2 按照数据预处理脚本变更修正其他相应脚本 RYDE-WORK 2026-02-26 18:07:39 +08:00
  • 72c292a91f 整理Makefile结构 RYDE-WORK 2026-02-26 18:06:07 +08:00
  • 0e917ef0d4 引入最新数据&预先修复数据错误&将luminescence为0的分布数据统一为0 RYDE-WORK 2026-02-26 18:00:25 +08:00
  • 5730490642
         Merge pull request #1 from RYDE-WORK/amine_split RYDE 2026-02-11 16:55:20 +08:00
  • 0b90caef1d Resolve conflicts RYDE-WORK 2026-02-11 16:51:21 +08:00
  • a9392aa780 Update models and UI RYDE-WORK 2026-02-11 16:49:28 +08:00
  • 3f33f9d233 Add lfs RYDE-WORK 2026-02-11 16:45:21 +08:00
  • c225fc67a7 Dedicated docker-compose.yml for gpu deployment RYDE-WORK 2026-01-26 11:11:52 +08:00
  • 3cce4c9373 Dockerize RYDE-WORK 2026-01-26 11:08:57 +08:00
  • 68119df128 Update app.py RYDE-WORK 2026-01-26 10:33:50 +08:00
  • 75e1dcb0eb Add UI RYDE-WORK 2026-01-26 00:09:21 +08:00
  • 982e98cced Add LNP fomular optimization RYDE-WORK 2026-01-25 23:54:20 +08:00
  • 39a14e4274 Add final models RYDE-WORK 2026-01-25 19:19:29 +08:00
  • 93a6f8654d ... RYDE-WORK 2026-01-23 17:51:08 +08:00
  • a56637c8ac Add loss visualization RYDE-WORK 2026-01-23 13:40:22 +08:00
  • 871afc5988 Add random CV split RYDE-WORK 2026-01-23 10:12:25 +08:00
  • ac4246c2b7 Add train_cv(without pretrain) RYDE-WORK 2026-01-22 18:06:13 +08:00
  • 47bbb64c66 Add more metrics RYDE-WORK 2026-01-22 17:06:24 +08:00
  • 039be54c5a ... RYDE-WORK 2026-01-22 01:01:29 +08:00
  • e6a5e5495a ... RYDE-WORK 2026-01-22 00:24:13 +08:00
  • e123fc8f3e update pretrain ratio RYDE-WORK 2026-01-21 23:36:53 +08:00
  • c392b48994 Add CV results RYDE-WORK 2026-01-21 22:57:44 +08:00
  • e1c85c83ba CV results RYDE-WORK 2026-01-21 20:10:48 +08:00
  • a2bfb26dfc Add CV RYDE-WORK 2026-01-21 19:35:55 +08:00
  • 6773929ea2 增加LiON的评估指标 RYDE-WORK 2026-01-21 16:20:10 +08:00
  • 6e4f85c5a8 添加数据集 RYDE-WORK 2026-01-19 18:57:55 +08:00
  • 88f7b51b07 Fix makefile RYDE-WORK 2026-01-19 18:06:04 +08:00
  • cbfbd1a7af fix device conflicts RYDE-WORK 2026-01-19 11:33:57 +08:00
  • 0290649df1 ... RYDE-WORK 2026-01-19 10:40:27 +08:00
  • 96a27caab2 ... RYDE-WORK 2026-01-18 22:06:03 +08:00
  • 4c2fdc395f Initial commit RYDE-WORK 2026-01-18 21:50:21 +08:00